diff --git a/DF.py b/DF.py new file mode 100644 index 0000000..d968fb3 --- /dev/null +++ b/DF.py @@ -0,0 +1,231 @@ +import os, argparse, torch +import numpy as np +from args import get_args_from_file +from deeper_fluids.models import EndToEndSurrogate +from deeper_fluids.grid import loadfile, get_Ny +from deeper_fluids.IA import get_IA_for_sim +from deeper_fluids.utils import get_simLength +from timeit import default_timer as timer + +class DF: + """DF is a surrogate model inspired by Deep Fluids (Kim et al., 2019) + + Args: + LVM: path to a latent vector model (pytorch files) + LIN: path to a latent integration network (pytorch file) + + Notes: + The LVM's folder should also hold the latent vectors of the data the LVM was trained on, + 'latent_vectors.pth'. + The LIN's folder should also hold the hyperparameters associated with the LIN+LVM, + 'hyperparameters.log'. + This is a high-level interface that enables a trained surrogate to predict on user-provided + data. To take advantage of all functionality and train new models, use experiments.py + instead. + """ + + def __init__(self, + LVM = 'data/lv_c49da55ff41fe509b00b35c8b28e172d/0/best_latent_vector_model.pth', + LIN = 'data/lin_a91f54e91cc7cefd872a2cab572f79f4/0/best_lin_model.pth', + verbose=True): + + if verbose: + print('\n*********************************************\n' + ' Welcome to Deeper Fluids ' + '\n*********************************************\n') + + start_load = timer() # start loading model + self.model = self.get_model_from_args(LIN, LVM) + end_load = timer() # end loading model + if verbose: + print(f'Loaded surrogate in {round(end_load - start_load,3)} seconds') + + def get_model_from_args(self, LIN, LVM): + # get the args the model was trained with, we require this file to be in the LIN's folder. + # this requirement could be relaxed later (TODO). + hyperparams_of_this_config = os.path.join('/'.join(LIN.split('/')[:-1]), + 'hyperparameters.log') + training_args = get_args_from_file(hyperparams_of_this_config) + + # set the GPU. + # you must have available the same GPU IDs that training occurred with (meta_gpuIDs). + # this requirement could be relaxed later (TODO). + os.environ["CUDA_DEVICE_ORDER"]="PCI_BUS_ID" + os.environ["CUDA_VISIBLE_DEVICES"]= training_args.meta_gpuIDs + + # set the device---we require that a GPU/CUDA environment is available. + # this requirement could be relaxed later (TODO). + self.device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') + + # need to specify location of original latent vectors for normalization; + # e.g., EndToEndSurrogate.preprocess_x depends on those vectors' statistics. + # note that we require this file to be in the same folder as the LVM. + # this requirement could be relaxed later (TODO). + latent_vec_location = os.path.join('/'.join(LVM.split('/')[:-1]), 'latent_vectors.pth') + # set override args to allow EndToEndSurrogate class to do simulations on new data. + # build_without_datasets=True allows creation of an EndToEndSurrogate without a + # dataset (by default, this class would hold the training/test data for the LIN). + override_args = {'latent_vec_location': latent_vec_location, + 'build_without_datasets': True, + 'LVM_location': LVM} + model = EndToEndSurrogate(training_args, override_args) # build model + model = model.to(self.device ) + model.load_from_checkpoint(LIN) # load LIN checkpoint (LVM checkpoint loaded at init) + model.eval() + return model + + def predict(self, + sim_parameter_dict = None, + init_data = 'data/raw_data/001/XYZ_Internal_Table_table_10.csv', + timesteps = 500, + store_frames = True, + verbose=True): + """ predict() performs surrogate simulations given raw point-cloud data at t=1 + + 'sim_parameter_dict' looks like this: + {'packing type': 'Raschig rings', + 'column configuration': 'PNNL 2D RCM', + 'solvent inlet velocity [m/s]': , + 'solvent viscosity [Pa s]': 0.00969, + 'solvent surface tension [N/m]': 0.02041} + + 'init_data' should give the location of the CSV file that holds the first timestep + (initial condition) for the simulation to be run. + + this CSV file must have the following format: + "column1 column2 volume_fraction 'X (m)' 'Y (m)' " + i.e., 5 columns, with the final 3 columns giving volume fraction, x position, + and y position. + + when store_frames=True, predict() saves the surrogate-simulated frames as a .pth file + inside the folder that 'init_data' is in. + + predict() saves the uniform grid nodes inside the folder that 'init_data' is in. + + returns: + sim_IA_at_T_dict = {'2D interfacial area [m/m^2]': , + '3D interfacial area [m^2/m^3]': None} + """ + # print warning if model was trained on fewer timesteps than requested + if timesteps > get_simLength(self.model.args): + print(f'*Model was trained on {get_simLength(self.model.args)} timesteps.') + print(f'Recommended action to ensure interpolation: use T <' + f' {get_simLength(self.model.args)}.') + print(f'Your simulation is {timesteps} timesteps, which requires NN to extrapolate.\n') + # print warning if requested inlet velocity is outside the range the model was trained on + if (sim_parameter_dict['solvent inlet velocity [m/s]'] > 2.18e-2 or + sim_parameter_dict['solvent inlet velocity [m/s]'] < 2e-3): + # TODO: make these max/min vels a property of the model (like simLength above) + # TODO for PNNL: provide paragraph summarizing model details (2D RCM, varying inlet + # velocity, constant viscosity, etc.) + print(f'*Model was trained on max vel of 2.18e-2 and min vel of 2e-3.') + print(f'Recommended action to ensure interpolation: use 2e-3 <= v <= 2.18e-2') + print(f'Your simulation has {sim_parameter_dict["solvent inlet velocity [m/s]"]}' + ' m/s velocity, which requires NN to extrapolate.\n') + + # set up output dictionary + sim_IA_at_T_dict = {'2D interfacial area [m/m^2]': None, + '3D interfacial area [m^2/m^3]': None} + + start_data = timer() # start data preprocessing + # grid data is batch (1 for now) X memory/seq-length X channel-count (1 for now) X Nx x Ny + U_x = torch.zeros((1, self.model.args.lin_memory, 1, + self.model.args.meta_gridSize, + get_Ny(self.model.args))) + # simulation data folder + init_data_folder = '/'.join(init_data.split('/')[:-1]) + # set path for grid node location file, which is needed for IA computation + grid_nodes = os.path.join(init_data_folder, 'grid_nodes.pkl') + # preprocess CSV at timestep 1 to get volume fraction grid (U_x) at timestep 1 + U_x[0,0,0] = torch.tensor(loadfile((init_data, self.model.args), save_loc = grid_nodes)) + # use user's timesteps and velocities to create p_x and p_y + t = np.linspace(0, timesteps/get_simLength(self.model.args), timesteps).astype('float32') + v = sim_parameter_dict['solvent inlet velocity [m/s]'] + p = np.vstack([[v]*timesteps, t]).T + p_x = torch.zeros((1, 2, self.model.args.lin_memory)) + p_x[0, :, 0] = torch.tensor(p[0]) + p_y = torch.tensor(p[1:]).unsqueeze(0) + # set start equal to value associated with memory of trained model + start = 1 - self.model.args.lin_memory + end_data = timer() # end data preprocessing + + if verbose: + print(f'Data preprocessed in {round(end_data - start_data,3)} seconds') + + start_sim = timer() # start surrogate simulation + # put data onto GPU + U_x, p_x, p_y = U_x.to(self.device ), p_x.to(self.device ), p_y.to(self.device ) + with torch.no_grad(): + # simulate to get the predicted volume fraction field at each timestep. + _, U_y_hat = self.model(U_x, p_x=p_x, p_y=p_y, window=timesteps-1, start=start) + end_sim = timer() # end surrogate simulation + + if verbose: + print(f'Surrogate simulated {timesteps-1} new timesteps ' + f'in {round(end_sim - start_sim,3)} seconds') + + start_IA = timer() # start IA computation + sim_IA_at_T_dict['2D interfacial area [m/m^2]'] = get_IA_for_sim( + U_y_hat.squeeze().cpu(), self.model.args, last_n=1, grid_nodes=grid_nodes)[0] + end_IA = timer() # end IA computation + + if verbose: + print(f'IA computed in {round(end_IA - start_IA,3)} seconds') + + + if verbose: + print(f'\nInterfacial area of surrogate simulation with velocity {v} m/s at ' + f'timestep {timesteps} was:' + f'\n*********************************************\n' + f' {sim_IA_at_T_dict["2D interfacial area [m/m^2]"]}' + ' m/m^2 ' + f'\n*********************************************\n') + if store_frames: + torch.save({f'{v}': U_y_hat.cpu()}, + os.path.join(init_data_folder, 'surrogate_simulation.pth')) + print(f'Simulated frames stored in {init_data_folder}') + print('Exiting...\n') + + return sim_IA_at_T_dict + +if __name__ == '__main__': + + # get user args + parser = argparse.ArgumentParser(description="Apply Deeper Fluids to CFD data") + parser.add_argument( + "--LVM", help="LVM path", + default=None + ) + parser.add_argument( + "--LIN", help="LIN path", + default=None + ) + parser.add_argument( + "--init_data", help="path to file with raw (point cloud) volume fraction data for t=1", + default=None + ) + parser.add_argument( + "--solvent_inlet_velocity", help="solvent inlet velocity [m/s] of desired simulation", + default=None, type=float + ) + parser.add_argument( + "--T", help="number of timesteps of desired surrogate simulation", + default=500, type=int + ) + ARGS = parser.parse_args() + + # build model and load trained weights + surrogate = DF(LVM = ARGS.LVM, LIN = ARGS.LIN) + + # set up simulation parameters + sim_parameter_dict = {'packing type': 'Raschig rings', + 'column configuration': 'PNNL 2D RCM', + 'solvent inlet velocity [m/s]': ARGS.solvent_inlet_velocity, + 'solvent viscosity [Pa*s]': 0.00969, + 'solvent surface tension [N/m]': 0.02041} + + # predict interfacial area at final timestep T for each initial condition + sim_IA_at_T_dict = surrogate.predict( + sim_parameter_dict = sim_parameter_dict, + init_data = ARGS.init_data, + timesteps = ARGS.T) \ No newline at end of file diff --git a/NOTICE b/NOTICE new file mode 100644 index 0000000..3737d5a --- /dev/null +++ b/NOTICE @@ -0,0 +1,21 @@ +This work was produced under the auspices of the U.S. Department of +Energy by Lawrence Livermore National Laboratory under Contract +DE-AC52-07NA27344. + +This work was prepared as an account of work sponsored by an agency of +the United States Government. Neither the United States Government nor +Lawrence Livermore National Security, LLC, nor any of their employees +makes any warranty, expressed or implied, or assumes any legal liability +or responsibility for the accuracy, completeness, or usefulness of any +information, apparatus, product, or process disclosed, or represents that +its use would not infringe privately owned rights. + +Reference herein to any specific commercial product, process, or service +by trade name, trademark, manufacturer, or otherwise does not necessarily +constitute or imply its endorsement, recommendation, or favoring by the +United States Government or Lawrence Livermore National Security, LLC. + +The views and opinions of authors expressed herein do not necessarily +state or reflect those of the United States Government or Lawrence +Livermore National Security, LLC, and shall not be used for advertising +or product endorsement purposes. diff --git a/README.md b/README.md index 907a658..f2e6e63 100644 --- a/README.md +++ b/README.md @@ -1,2 +1,170 @@ -# DeeperFluids -DeeperFluids +# Deeper Fluids: A library for customizing, training, and applying NN-based surrogates for CFD + +## Table of Contents + +### [1 Overview](#overview) +### [2 Applying an Existing Model to New Data](#applying) +### [3 Training New Models on New Data](#training) +### [4 Managing Experiments/Models](#managing) +### [5 Extending the Framework](#extending) +### [6 Acknowledgements](#acknowledgements) +### [7 Release](#release) + +## 1 Overview + +### 1.1 Purpose + +Our surrogate simulation approach was inspired by Deep Fluids (Kim et al., 2019). This framework is designed with five goals in mind: + +1. To train neural networks on CFD simulation data. +2. To run experiments that build on those in Kim et al., 2019. (E.g., end-to-end training.) +3. To automatically track and manage experimental progress and results. +4. To allow users to add new datasets, models, and other modifications. +5. To make it easy to apply existing/trained models to new datasets. + +### 1.2 Deep Fluids and Extensions + +Deep Fluids (DF) performs surrogate simulation of CFD data using latent-space simulation. In particular, fields associated with simulations (e.g., a volume fraction or velocity field) are encoded into a latent space via an encoder network, temporally advance via a latent integration network (LIN), then decoded back to the field-space using a decoder network. We call the combination of encoder and decoder the latent vector model (LVM). + +This framework adds functionality to this baseline DF approach. Specifically, it allows end-to-end training of the LVM and LIN (they are typically trained separately), it allows use of several new LVM and LIN architectures (such as a transformer for the LIN), and it allows modifications of several key hyperparameters. + +Currently, this framework has been tested only for single-channel (e.g., volume fraction) simulation, but it could be extended to +multiple channel (e.g. velocity) data simulations with some additional testing/development. + +### 1.3 Requirements + +* Python 3.7 or greater +* PyTorch 1.5.0 or greater +* pyyaml +* filelock +* tensorboard + +## 2 Applying an Existing Model to New Data + +### 2.1 Overview +`DF.py` is a high-level interface that enables prediction of future timesteps of a simulation given only the first frame and inlet velocity associated with that simulation. To take advantage of all functionality and train new models, use `experiments.py` instead (i.e., see [here](#training)). + +`DF.py` follows these steps: +1. initializes model/surrogate + * load up weights (for `LVM` and `LIN`) +2. calls model's `predict()` method + * converts input point-cloud data at timestep 1 to uniform grid data + * embeds grid into latent space via `LVM` + * temporally advance latent embedding via `LIN` + * decode latent embeddings via `LVM` + * compute interfacial area (IA) at timestep `T` + * return this final IA and save decoded embeddings (i.e., the surrogate simulation) + +### 2.2 Arguments +`DF.py` expects the following arguments: + +* `LVM`: path to a trained latent vector model (pytorch files) +* `LIN`: path to a trained latent integration network (pytorch file) +* `init_data`: path to file with raw (point cloud) volume fraction data for t=1 +* `solvent_inlet_velocity`: solvent inlet velocity of desired surrogate simulation +* `T`: number of timesteps of desired surrogate simulation + +Note that, currently, `DF.py` assumes the following: +1. The LVM's folder also holds the latent vectors of the data the LVM was trained on in a file called 'latent_vectors.pth'. +2. The LIN's folder also holds the hyperparameters associated with the LIN+LVM in a file called 'hyperparameters.log'. + +(Note that using [`experiments.py`](#training) will automatically create LVM and LIN folders and store these latent vector and hyperparameter files in the correct locations.) + +### 2.3 Input Dataset Details +After building a DF surrogate (using the `LVM` and `LIN` arguments), its `predict()` method can be used to perform surrogate simulations given raw, point-cloud data at t=1 and velocity. This data is given by the user through the `init_data` argument, which should be the location of a CSV file with the following format: +``` +column1 column2 volume_fraction 'X (m)' 'Y (m)' +``` +In other words, 5 columns, with the final 3 columns giving volume fraction, x position, + and y position. + +Note that `predict()` saves the surrogate-simulated frames as a .pth file inside the `init_data` subfolder. + +Note that we assume point-cloud data given to `DF.py` will not have been standardized/preprocessed, and thus the models used/loaded by `DF.py` should have been trained with `lv_standardize=False` (the default behavior). + +### 2.4 Example + +To simulate for 500 timesteps with the solvent inlet velocity at 0.002: + +``` +python DF.py --LVM=data/lv_c49da55ff41fe509b00b35c8b28e172d/0/best_latent_vector_model.pth --LIN=data/lin_a91f54e91cc7cefd872a2cab572f79f4/0/best_lin_model.pth --init_data=data/raw/001/XYZ_Internal_Table_table_10.csv --T=500 --solvent_inlet_velocity=0.002 +``` + +The above command will cause `DF.py` to load the point-cloud data "data/raw/001/XYZ_Internal_Table_table_10.csv", convert it to a uniform grid, embed this grid into a latent vector, add current timestep and solvent inlet velocity information to that vector, use the LIN to temporally advance that latent vector for 499 (`T`-1) timesteps, decode those 499 latent vectors into predicted grid data for each simulation timestep, save those grids, compute the IA associated with the grid at timestep `T`, then return this IA. + + +## 3 Training New Models on New Data + +### 3.1 Overview + +`experiments.py` can be used to train and evaluate surrogates on CFD data. `experiments.py` converts raw data to uniform grid data, trains an `LVM` on the training grid data, trains a `LIN` on the trained `LVM`'s latent representations of the training grid data, (optionally) performs end-to-end finetuning/training, performs rollouts with the full surrogate using the first frame of each test simulation, then computes IA, timings/speedups, and other metrics based on these rollouts. + + +### 3.2 Setting up the input datasets + +The input data is assumed to follow the convention specified [above](#applying). Additionally, the input data is assumed to be in `meta_dataDir`, with the following directory structure: + +* `meta_dataDir`/ + * 001/ + * timestep_0001.csv ... timestep_NNNN.csv + * ... + * NNN/ + * timestep_0001.csv ... timestep_NNNN.csv + +where `int(NNN)` is your `meta_sims`, and `int(NNNN)` is your `meta_simLength` with no leading zeros required. The files can actually be named anything (e.g. "my_data_01.csv") as long as the end of the file name has an underscore followed by the timestep followed by ".csv". The folders holding the sim data are required to have 3-digit names with leading zeros, starting with `001`; you can relax this by modifying the code, but for now this requirement means you can't train on more than 999 simulations. + +Relatedly, the folder `configs` must have the file `inlet_velocities.txt` that gives the inlet velocity corresponding to each simulation folder. This text file needs a header row and 1 column of velocity data, and the velocity file's row number must indicate the simulation subfolder in `meta_dataDir` that the velocity corresponds to. For example, the first velocity v_1 is in row 1, so `meta_dataDir`/001/ must contain CSVs from a simulation run with solvent inlet velocity = v_1. + +### 3.3 Example Usage + +The following command will convert the raw, point-cloud data to grid data, split it into train/test data, train an LVM, train a LIN, then compute various performance metrics. Note that only the `meta_config` argument is required, but the config file given can be empty, in which case the defaults in `args.py` will be used for all other arguments. + +``` +python experiments.py --meta_config=default.yaml --meta_gridSize=64 --meta_latent_dimension=64 --lin_batch_size=32 --lin_window=150 --lin_max_epochs=2000 --lin_Model=Transformer --meta_gpuIDs=0 --meta_Ny_over_Nx=1.188 +``` + +Command line arguments, such as `lin_Model`, override default choices (e.g., which kind of LIN architecture is trained). Commonly used command line argument values can be specified in a new config file to shorten command length. Note that hyperparameter values given via the command line take precedence (i.e., they override values given in the config file and the defaults in `args.py`), while config file values have the second highest precedence. + + +## 4 Managing Experiments +When using `experiments.py`, automatic experiment naming is performed via the MD5 hashing of all hyperparameters relevant to the experiment (e.g., see the `hash_lin_hyperparams()` function in `args.py` to see how the hyperparameters associated with the LIN are converted into a name/hash). This hash/name affects how models and results are stored/loaded, making it a critical component of this code's automatic experiment resuming and tracking. Thus, it is critical to proceed carefully when adding new hyperparameters, as doing so incorrectly will break backwards compatibility with the hashes of pre-existing experiments/models. + +Note that submitting the same job twice will lead to the job submitted later not running. Submitting jobs that train two unique LINs that depend on the same trained LVM will result in + +The location of an experiment can be determined from its set of hyperparameters using the `run_display_output_locations` argument; e.g.: +``` +python experiments.py --config=default.yaml --run_display_output_locations=True +``` + +Similarly, if you forgot the hyperparameters associated with a result, you can check the `hyperparameters.log` file in the result's folder, or use the `run_from_hash` argument; e.g.: +``` +python experiments.py --config=default.yaml --run_from_hash=lin_a91f54e91cc7cefd872a2cab572f79f4 +``` + +Hyperparameters need not affect the naming and storing of results. For example, running a replicate of an experiment (so each has the same hyperparameters) by chanigng `lin_ConfigIter` will lead to a new directory to store results, but it won't change the hyperparameter hash; i.e., both experiments will share a hash/name. The results will be differentiable by the subfolder they are stored in within the xperiment name; e.g., `lin_a91f54e91cc7cefd872a2cab572f79f4/0/` for `lin_ConfigIter=0` and `lin_a91f54e91cc7cefd872a2cab572f79f4/1` for `lin_ConfigIter=1`. + +Finally, note that the `hyperparameters.log` file is only saved in the first replicate/iteration of a particular configuration. E.g., the folder `lin_a91f54e91cc7cefd872a2cab572f79f4/0/` will store the `hyperparameters.log` file associated with these LIN hyperparameters, but running another experiment with `lin_ConfigIter=1` would store results in `lin_a91f54e91cc7cefd872a2cab572f79f4/1/` without the (redundant) copy of the hyperparameter log file. + + +## 5 Extending the Code + +### 5.1 Adding a New Hyperparameter + +Modify `args.py` to include the desired hyperparameter. **The new hyperparameter must have a default value of `None`, and the code must run as if this hyperparameter does not exist when the code is run with this hyperparameter set to `None` (i.e., the default effect of this hyperparameter is a no-op).** + +The above two steps ensure backwards compatibility. Specifically, making the new hyperparameter have a default value of `None` will ensure that hyperparameters associated with preexisting models and results will continue to produce the same hyperparameter hash/name, and thus make it possible for this framework to find preexisting models and results when given their original hyperparameters. Further, making the default hyperparameter effect a no-op ensures that preexisting models will run/behave as they did before the hyperparameter was added. + +### 5.2 Adding a New Model + +Define your new LVM and/or LIN in `models.py`. Ensure that it behaves in accordance with the Deeper Fluids approach. Specifically, the LVM should produce intermediate embeddings as well as reconstructions as output, and the LVM input should include the "physics variables" (velocity and timestep) so that they can be incorporated into the LVM embeddings before the reconstruction is performed (see `forward()` in the `ConvDeconvFactor2` class in `models.py` for an example). Similarly, there are requirements for new LINs---they should be compatible with and incorporated into the `EndToEndSurrogate` class in `models.py`. For example, the `MLP` class uses the `base_predict_next_w_encodings()` method of `EndToEndSurrogate`, while the `LSTM` class uses the `seq2seq_predict_next_w_encodings()` method of `EndToEndSurrogate` due to differences in these LINs' forward passes. + +### 5.3 Adding a new dataset + +Adding a new dataset that deviates from the format of the PNNL data the code was developed with requires modifying the code to either: a) convert the data to mimic the PNNL data's format; or b) process the new data differently from the PNNL data. To do this, you can use the `args.meta_data` argument to facilitate the conditional logic needed. + + +## 6 Acknowledgements +Thank you to Brenda Ng and LLNL for supporting the development of this code. Thank you to David Widemann and Sam Nguyen for providing several of the functions/classes used in this framework and Phan Nguyen for reviewing code. Thank you to the authors of [Deep Fluids](https://arxiv.org/abs/1806.02071) for providing an inspiring approach to surrogate modeling. Thank you to Jonathan Frankle for providing a helpful template for deep-learning software/experiments (and this README.md file) via [OpenLTH](https://github.com/facebookresearch/open_lth). + +## 7 Release +Release number: LLNL-CODE-829427. diff --git a/__init__.py b/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/args.py b/args.py new file mode 100644 index 0000000..423d52c --- /dev/null +++ b/args.py @@ -0,0 +1,386 @@ +import argparse, sys, os, yaml, hashlib +from configs import parser as _parser + + +def hash_e2e_hyperparams(args): + # get short, string representation of hyperparameter settings + relevant_hyperparams = [arg_name+'=='+str(args.__dict__[arg_name]) for arg_name in sorted(args.__dict__) + if arg_affects_e2e_results(args, arg_name)] + hash_str = hashlib.md5(';'.join(relevant_hyperparams).encode('utf-8')).hexdigest() + return hash_str + + +def hash_lin_hyperparams(args): + # get short, string representation of hyperparameter settings + relevant_hyperparams = [arg_name+'=='+str(args.__dict__[arg_name]) for arg_name in sorted(args.__dict__) + if arg_affects_lin_results(args, arg_name)] + hash_str = hashlib.md5(';'.join(relevant_hyperparams).encode('utf-8')).hexdigest() + return hash_str + + +def hash_latent_vector_hyperparams(args): + # get short, string representation of hyperparameter settings + relevant_hyperparams = [arg_name+'=='+str(args.__dict__[arg_name]) for arg_name in sorted(args.__dict__) + if arg_affects_latent_vector_results(args, arg_name)] + hash_str = hashlib.md5(';'.join(relevant_hyperparams).encode('utf-8')).hexdigest() + return hash_str + + +def get_args_from_file(file): + # load args from a file created by write_args_to_file + with open(file, 'r') as f: + d = f.readlines() + parse_this = [] + for a in d: + if a.split(':')[0].strip() == 'lin_hidden_layers': + parse_this += ['--' + a.split(':')[0].strip(), a.split(':')[1].strip()[1:-1]] + else: + parse_this += ['--' + a.split(':')[0].strip(), a.split(':')[1].strip()] + return get_parser().parse_args(parse_this) + + +def write_args_to_file(args, file): + # write values of all args to a file + with open(file, 'w') as f: + for arg_name in sorted(args.__dict__): + f.write(arg_name + ': ' + str(args.__dict__[arg_name]) + '\n') + + +def arg_affects_latent_vector_results(args, arg_name): + ''' + check if arg will be used by hash_latent_vector_hyperparams to differentiate experiments + ''' + # a new config will only affect results if the arguments it contains are different from another config's args, + # so none of these should affect lv results + if (arg_name in ['meta_gpuIDs', 'meta_workers', 'meta_config', 'meta_dataDir', 'meta_outputDir'] or + arg_name[:3] == 'lin' or + arg_name[:3] == 'e2e' or + arg_name[:3] == 'run'): + return False + + # if a new arg is added after experiment X was run, we don't want experiment X's hash to change. + # we ensure that here, by returning False for args that have a value of None, and by following these rules: + # 1) ALWAYS USE "None" AS A DEFAULT FOR NEWLY ADDED ARGUMENTS (we also NEVER USE "None" AS A DEFAULT FOR THE ORIGINAL ARGS to ensure that hashes are based on all variables) + # 2) user must integrate new args such that their default value (None) does not affect the operation of the program at all! + + # (note: "meta_config" is the only original arg with a default of None, but it has required=True, so it can't be None) + if args.__dict__[arg_name] is None: # arg=None iff it's a new arg that isn't affecting results (see discussion above) + return False + if arg_name == 'lv_ConfigIter': # replicates will be stored in their own subfolder of the hashed path + return False # so we return False + else: + return True + + +def arg_affects_lin_results(args, arg_name): + ''' + check if arg will be used by hash_LIN_hyperparams to differentiate experiments + ''' + # a new config will only affect results if the arguments it contains are different from another config's args, + # so none of these should affect LIN results + if (arg_name in ['meta_gpuIDs', 'meta_workers', 'meta_config', 'meta_dataDir', 'meta_outputDir'] or + arg_name[:3] == 'run' or + arg_name[:3] == 'e2e'): + return False + + # see arg_affects_latent_vector_results for a discussion of this logic + if args.__dict__[arg_name] is None: + return False + if arg_name == 'lin_ConfigIter': # replicates will be stored in their own subfolder of the hashed path + return False # so we return False + else: + return True + + +def arg_affects_e2e_results(args, arg_name): + ''' + check if arg will be used by hash_e2e_hyperparams to differentiate experiments + ''' + # a new config will only affect results if the arguments it contains are different from another config's args, + # so none of these should affect e2e finetuning results + if (arg_name in ['meta_gpuIDs', 'meta_workers', 'meta_config', 'meta_dataDir', 'meta_outputDir'] or + arg_name[:3] == 'run'): + return False + + # see arg_affects_latent_vector_results for a discussion of this logic + if args.__dict__[arg_name] is None: + return False + if arg_name == 'e2e_ConfigIter': # replicates will be stored in their own subfolder of the hashed path + return False # so we return False + else: + return True + + +def str2bool(v): + # converts string args to bool type + if isinstance(v, bool): + return v + if v.lower() in ('yes', 'true', 't', 'y', '1'): + return True + elif v.lower() in ('no', 'false', 'f', 'n', '0'): + return False + else: + raise argparse.ArgumentTypeError('Boolean value expected.') + +def strWithNone(v): + # converts string args to None if string is 'None' + if isinstance(v, str) and v!='None': + return v + elif v=='None': + return None + else: + raise argparse.ArgumentTypeError('String value expected.') + + +def get_parser(): + # based on https://github.com/RAIVNLab/STR + + # creates a parser with hyperparameters set to particular defaults + # DO NOT CHANGE DEFAULTS + # doing so would cause config files that rely on the original defaults to run with different settings + + parser = argparse.ArgumentParser(description="PyTorch Experiments for Deep Fluids Ablation Study") + + # General Config + parser.add_argument( + "--meta_config", help="Config file to use (see configs dir)", default=None, required=True + ) + parser.add_argument( + "--meta_outputDir", help="directory for holding processed data, logs, etc.", + default="/home/DeeperFluids/data/" + ) + parser.add_argument( + "--meta_data", default="PNNL" + ) + parser.add_argument( + "--meta_dataDir", help="path to raw dataset directory", default="/home/DeeperFluids/data/raw/" + ) + parser.add_argument( + "--meta_channel", default=2, type=int, metavar="N", help="data channel'", + ) + parser.add_argument( + "--meta_latent_dimension", default=1024, type=int + ) + parser.add_argument( + "--meta_testSplit", default=0.2, type=float + ) + parser.add_argument( + "--meta_workers", default=8, type=int, metavar="N", help="number of data loading workers (default: 8)", + ) + parser.add_argument( + "--meta_gpuIDs", default='0,1,2,3', help="Which GPUs to use. Leave blank for none", + ) + parser.add_argument( + "--meta_simLength", default=None, type=strWithNone, metavar="N", + help="number of timesteps, e.g. 500", + ) + parser.add_argument( + "--meta_sims", default=None, type=strWithNone, metavar="N", + help="number of simulations, e.g. 50", + ) + parser.add_argument( + "--meta_STARCCM_IA", help="folder that holds STARCCM IA files; each file should be named 'NNN_interfaceareamonitor.csv'" + " where NNN gives the simulation number; e.g. 010 for the tenth simulation.", + default=None, type=strWithNone + ) + + + + # grid creation + parser.add_argument( + "--meta_gridSize", default=128, type=int, metavar="N", + help="128 will make 128*128 grid, 512 makes 512*512, etc." + " use meta_Ny_over_Nx arg to make a rectangular grid, meta_gridSize becomes width", + ) + parser.add_argument( + "--meta_Ny_over_Nx", default=None, type=strWithNone, metavar="N", + help="desired height divided by width for grid", + ) + + + + # latent creation + parser.add_argument( + "--lv_ConfigIter", default=0, type=int, metavar="N", help="replicate number for latent model training", + ) + parser.add_argument( + "--lv_max_epochs", default=1000, type=int, metavar="N", help="max number of total epochs to run", + ) + parser.add_argument( + "--lv_Model", default="ConvDeconvFactor2", help="ConvDeconvFactor2, SVD, etc.", + ) + parser.add_argument( + "--lv_LR", default=0.0001, type=float, help="initial learning rate for LVM" + ) + parser.add_argument( + "--lv_batch_size", default=128, type=int, help="batch size for LVM" + ) + parser.add_argument( + "--lv_filters", default=128, type=int, help="number of channels in first layer of LVM" + ) + parser.add_argument( + "--lv_num_conv", default=4, type=int, help="LVM hyperparameter not currently used" + ) + parser.add_argument( + "--lv_repeat", default=3, type=int, metavar="N", help="number of conv layers in encoder - 1" + ) + parser.add_argument( + "--lv_patience", default=3, type=int, help="number of epochs of no improvement in loss before reducing LR" + ) + parser.add_argument( + "--lv_doJacobian", type=str2bool, default=False, help="adds to loss the L1 norm ||grad(vel) - grad(predicted vel)||" + ) + parser.add_argument( + "--lv_createStreamFcn", type=str2bool, default=False, help="make decoder approximate stream function, for incompressible flow predictions" + ) + parser.add_argument( + "--lv_skip_connection", type=str2bool, default=False, help="use skip connections in LVM" + ) + parser.add_argument( + "--lv_stack", type=str2bool, default=False, help="LVM hyperparameter not currently used" + ) + parser.add_argument( + "--lv_Act", default="nn.ELU()", help="activation to use in LVM, used as a key for act_dict in models.py" + ) + parser.add_argument( + "--lv_Loss", default="L2_relative_loss", help="loss function to use in LVM" + ) + parser.add_argument( + "--lv_use_sigmoid_output_layer", type=str2bool, default=True, help="force outputs to (0,1) with sigmoid layer" + ) + parser.add_argument( + "--lv_DEBUG", type=str2bool, default=False, help="only run with a subset of data" + ) + parser.add_argument( + "--lv_standardize", type=str2bool, default=False, help="standardizes the data for model training" + ) + parser.add_argument( + "--lv_update_SVD", type=strWithNone, default=None, help="allow LVM from SVD of training data to be tuned" + ) + + + # LIN creation + parser.add_argument( + "--lin_ConfigIter", default=0, type=int, metavar="N", help="replicate number for LIN model training" + ) + parser.add_argument( + "--lin_max_epochs", default=1000, type=int, metavar="N", help="max number of total epochs to run", + ) + parser.add_argument( + "--lin_Model", default="ARC", help="ARC, MLP, etc.", + ) + parser.add_argument( + "--lin_LR", default=0.001, type=float, help="learning rate for LIN" + ) + parser.add_argument( + "--lin_window", default=499, type=int, help="number of steps to rollout for during training" + ) + parser.add_argument( + "--lin_memory", default=6, type=int, help="number of past timesteps to use as input to LIN" + ) + parser.add_argument( + "--lin_batch_size", default=1, type=int, help="LIN batch size" + ) + parser.add_argument( + "--lin_Loss", default="L2_relative_vector_loss", help="loss function for LIN" + ) + parser.add_argument( + "--lin_patience", default=3, type=int, help="number of epochs of no improvement in LIN loss before LR decrease" + ) + parser.add_argument( + "--lin_DEBUG", type=str2bool, default=False, help="run with reduced training set size" + ) + parser.add_argument( + "--lin_normalize", type=str2bool, default=True, help="normalizes the data for model training" + ) + parser.add_argument( + "--lin_Act", default="nn.ELU()", help="LIN model activation function, used as a key for act_dict in models.py" + ) + parser.add_argument( + "--lin_hidden_layers", default=[128, 128, 128], + type=lambda s: [int(item) for item in s.split(',')], help="number of hidden layers in LIN" + ) + parser.add_argument( + "--lin_end_to_end_training", type=str2bool, default=False, help="train LIN jointly with LVM" + ) + parser.add_argument( + "--lin_train_on_unnormalized", type=str2bool, default=False, help="train on unnormalized latent vectors" + ) + + + + # End2End finetuning of LIN + parser.add_argument( + "--e2e_finetune", type=str2bool, default=False, help="apply fine-tuning of LIN after it is trained" + ) + parser.add_argument( + "--e2e_ConfigIter", default=0, type=int, metavar="N", help="replicate number for e2e finetuning" + ) + parser.add_argument( + "--e2e_max_epochs", default=1000, type=int, metavar="N", help="max number of total epochs to run", + ) + parser.add_argument( + "--e2e_LR", default=1e-6, type=float, help="learning rate to use during fine tuning" + ) + parser.add_argument( + "--e2e_window", default=499, type=int, help="number of steps to roll out for during training" + ) + parser.add_argument( + "--e2e_patience", default=5, type=int, help="number of epochs of no improvement in loss before LR decrease" + ) + + parser.add_argument( + "--e2e_batch_size", default=None, type=strWithNone, help="E2E model batch size" + ) + + + # Run particular components of the code + parser.add_argument( + "--run_display_output_locations", type=strWithNone, default=None, help="print the location/hashes of outputs associated with the given hyperparameters then exit" + ) + parser.add_argument( + "--run_ground_truth_IA", type=strWithNone, default=None, help='compute and save the ground truth IAs' + ) + parser.add_argument( + "--run_LVM_IA_only", type=strWithNone, default=None, help="compute IA associated with LVM reconstructions" + ) + parser.add_argument( + "--run_from_hash", type=strWithNone, default=None, help="run experiments.py using arguments found in a specified (preivously started) experiment's output folder" + ) + + return parser + + +def parse_arguments(): + + parser = get_parser() + + args = parser.parse_args() + + get_config(args) + + return args + + +def get_config(args): + # get commands from command line + override_args = _parser.argv_to_vars(sys.argv) + + # load yaml file + yaml_txt = open('configs/'+args.meta_config).read() + + # override args + loaded_yaml = yaml.load(yaml_txt, Loader=yaml.FullLoader) + for v in override_args: + loaded_yaml[v] = getattr(args, v) + + print(f"=> Reading YAML config from {args.meta_config}") + args.__dict__.update(loaded_yaml) + + # confirm hash can be recreated from written args + print(args.__dict__) + hash_str = hash_lin_hyperparams(args) + write_args_to_file(args, hash_str + '.txt') + test_args = get_args_from_file(hash_str + '.txt') + assert hash_str == hash_lin_hyperparams(test_args), 'hash of args failed' + os.remove(hash_str + '.txt') diff --git a/configs/default.yaml b/configs/default.yaml new file mode 100644 index 0000000..df5d16d --- /dev/null +++ b/configs/default.yaml @@ -0,0 +1 @@ +meta_data: PNNL diff --git a/configs/inlet_velocities.txt b/configs/inlet_velocities.txt new file mode 100644 index 0000000..25c1168 --- /dev/null +++ b/configs/inlet_velocities.txt @@ -0,0 +1,51 @@ +liquid_inlet_velocity[m/s] +2.00E-03 +2.10E-03 +2.21E-03 +2.32E-03 +2.43E-03 +2.55E-03 +2.68E-03 +2.81E-03 +2.95E-03 +3.10E-03 +3.26E-03 +3.42E-03 +3.59E-03 +3.77E-03 +3.96E-03 +4.16E-03 +4.37E-03 +4.58E-03 +4.81E-03 +5.05E-03 +5.31E-03 +5.57E-03 +5.85E-03 +6.14E-03 +6.45E-03 +6.77E-03 +7.11E-03 +7.47E-03 +7.84E-03 +8.23E-03 +8.64E-03 +9.08E-03 +9.53E-03 +1.00E-02 +1.05E-02 +1.10E-02 +1.16E-02 +1.22E-02 +1.28E-02 +1.34E-02 +1.41E-02 +1.48E-02 +1.55E-02 +1.63E-02 +1.71E-02 +1.80E-02 +1.89E-02 +1.98E-02 +2.08E-02 +2.18E-02 diff --git a/configs/parser.py b/configs/parser.py new file mode 100644 index 0000000..5cf5013 --- /dev/null +++ b/configs/parser.py @@ -0,0 +1,42 @@ +# thanks to https://github.com/RAIVNLab/STR for this file! + +USABLE_TYPES = set([float, int]) + + +def trim_preceding_hyphens(st): + i = 0 + while st[i] == "-": + i += 1 + + return st[i:] + + +def arg_to_varname(st: str): + st = trim_preceding_hyphens(st) + st = st.replace("-", "_") + + return st.split("=")[0] + + +def argv_to_vars(argv): + var_names = [] + for arg in argv: + if arg.startswith("-") and arg_to_varname(arg) != "meta_config": + var_names.append(arg_to_varname(arg)) + + return var_names + + +def produce_override_string(args, override_args): + lines = [] + for v in override_args: + if v != "multigpu": + v_arg = getattr(args, v) + if type(v_arg) in USABLE_TYPES: + lines.append(v + ": " + str(v_arg)) + else: + lines.append(v + ": " + f'"{str(v_arg)}"') + else: + lines.append("multigpu: " + str(args.multigpu)) + + return "\n# ===== Overrided ===== #\n" + "\n".join(lines) diff --git a/data/raw/001/XYZ_Internal_Table_table_10.csv b/data/raw/001/XYZ_Internal_Table_table_10.csv new file mode 100644 index 0000000..60d193c --- /dev/null +++ b/data/raw/001/XYZ_Internal_Table_table_10.csv @@ -0,0 +1,150074 @@ +"Velocity[i] (m/s)","Velocity[j] (m/s)","Volume Fraction of Liq","Pressure (Pa)","X (m)","Y (m)","Z 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+0,0,7.09092717194796e-81,-0.0725148019643705,0.0115196879346904,0.109538433627314,0 +0,0,1.0396668346984e-83,-0.0766834500266413,0.0117468583701804,0.108963588731168,0 +0,0,1.10093617093745e-81,-0.0783157369152372,0.0119362215317454,0.109076000393494,0 diff --git a/deeper_fluids/End2End_Finetune.py b/deeper_fluids/End2End_Finetune.py new file mode 100644 index 0000000..48f2aa0 --- /dev/null +++ b/deeper_fluids/End2End_Finetune.py @@ -0,0 +1,275 @@ +import pandas as pd +import os +from pathlib import Path +import torch +from torch.utils.data import DataLoader +import torch.cuda as cuda +import numpy as np +from tqdm import tqdm +from torch.utils.tensorboard import SummaryWriter +from .LIN import get_folder_paths as LIN_get_folder_paths +from .LIN import validEpoch, write_out_surrogate_frames +from .utils import lock_file_for_MP, printNumModelParams +from .models import EndToEndSurrogate +from args import write_args_to_file, hash_e2e_hyperparams + +def create_from_args(args): + + # has this LIN been finetuned? + ''' + using the hash of the hyperparameter values, add this experiment to master experiment status file. + if it already exists in the master status file and the LIN rollouts have been created, return 1. + otherwise, create the rollout (and first finetune the LIN if it hasn't been finetuned) + ''' + # were the rollouts created? + status_path = os.path.join(args.meta_outputDir, 'experiment_status.csv') + rollouts_created = lock_file_for_MP(status_path, track_experiment_status, args=args) + if rollouts_created: + return 1 + + # then make them! + _, _, iter_folder = get_folder_paths(args) + model_path = os.path.join(iter_folder, "last_e2e_model.pth") + bestLoss = np.infty + if args.meta_data == 'PNNL': + # build them here. + # only one job/process gets to work on the lin (unlike the grid, where multiple calls to grid.py can be made simultaneously). + # use a different args.e2e_ConfigIter to have multiple jobs finetune lins at the same time using the same config, + # or use different configs for each job + bestLoss = lock_file_for_MP(model_path, e2e_finetune_LIN, args=args, iter_folder=iter_folder, model_path=model_path) + if bestLoss == None: + print("didn't get lock on model_path---it's still being updated or there is some issue preventing a lock on the path") + return 0 + + # write out the associated best loss and surrogate-simulated frames + assert bestLoss < np.infty, 'bestLoss should be set now' + frames_path = os.path.join(iter_folder, "rollout_frames.pth") + mean_test_rel_error, model = write_out_surrogate_frames(frames_path, model_path, args) + return lock_file_for_MP(status_path, record_completed_status, args=args, rel_error=mean_test_rel_error, model=model) + + +def record_completed_status(args=None, rel_error=None, model=None): + + status_path = os.path.join(args.meta_outputDir, 'experiment_status.csv') + e2e_hyperparams = hash_e2e_hyperparams(args) + status = pd.read_csv(status_path) + status.loc[(status.e2e_hyperparams==e2e_hyperparams) & + (status.e2e_ConfigIter == args.e2e_ConfigIter), 'linTestLoss'] = rel_error + status.loc[(status.e2e_hyperparams==e2e_hyperparams) & + (status.e2e_ConfigIter == args.e2e_ConfigIter), 'rollouts_created'] = 1 + status.loc[(status.e2e_hyperparams==e2e_hyperparams) & + (status.e2e_ConfigIter == args.e2e_ConfigIter), 'lin_param_count'] = sum(p.numel() + for p in model.LIN.parameters()) + status.loc[(status.e2e_hyperparams==e2e_hyperparams) & + (status.e2e_ConfigIter == args.e2e_ConfigIter), 'encoder_param_count'] = sum(p.numel() + for p in model.encoder.parameters()) + status.loc[(status.e2e_hyperparams==e2e_hyperparams) & + (status.e2e_ConfigIter == args.e2e_ConfigIter), 'decoder_param_count'] = sum(p.numel() + for p in model.decoder.parameters()) + status.to_csv(status_path, index=False) + return 1 + + +def get_folder_paths(args): + + e2e_hyperparams = hash_e2e_hyperparams(args) + config_folder = os.path.join(args.meta_outputDir, 'e2e_' + e2e_hyperparams) + iter_zero_folder = os.path.join(config_folder, str(0)) + Path(iter_zero_folder).mkdir(parents=True, exist_ok=True) + path_to_hyperparams_of_this_config = os.path.join(iter_zero_folder, 'hyperparameters.log') + iter_folder = os.path.join(config_folder, str(args.e2e_ConfigIter)) + Path(iter_folder).mkdir(parents=True, exist_ok=True) + + return config_folder, path_to_hyperparams_of_this_config, iter_folder + + +def track_experiment_status(args=None): + + _, path_to_hyperparams_of_this_config, _ = get_folder_paths(args) + + if not os.path.exists(path_to_hyperparams_of_this_config): + # write out the config used to make the e2e_ConfigIter=0 folder + # (even if we're doing a replicate with e2e_ConfigIter!=0) + assert args.e2e_ConfigIter==0, 'this is a new hyperparameter configuration but you do not have e2e_ConfigIter=0' + write_args_to_file(args, path_to_hyperparams_of_this_config) + + # have the rollouts been run? + # check the master results file + status_path = os.path.join(args.meta_outputDir, 'experiment_status.csv') + rollouts_created = 0 + e2e_hyperparams = hash_e2e_hyperparams(args) + print(f'E2E hyperparams are {e2e_hyperparams}') + num_rows_of_results_for_this_config = 0 + old_status = pd.read_csv(status_path) + if 'e2e_hyperparams' in old_status.columns: + old_status_of_rollouts = old_status.query("e2e_hyperparams==@e2e_hyperparams" + ).query("e2e_ConfigIter==@args.e2e_ConfigIter")['rollouts_created'].values + num_rows_of_results_for_this_config = len(old_status_of_rollouts) + if num_rows_of_results_for_this_config == 1: + rollouts_created = old_status_of_rollouts[0] + assert num_rows_of_results_for_this_config <= 1, 'somehow wrote this experiment to this file more than once' + + if rollouts_created: + return 1 + + current_status = pd.DataFrame({k:str(v) for k,v in args.__dict__.items() if k[:3]!='run'}, index=[0]) + current_status['e2e_hyperparams'] = e2e_hyperparams + current_status['rollouts_created'] = 0 + current_status['linTestLoss'] = np.infty + if num_rows_of_results_for_this_config == 0: # status file exists, but this experiment has not been seen yet + updated_status = old_status.append(current_status, ignore_index=True) + updated_status.to_csv(status_path, index=False) + else: + pass # status file exists, and this experiment has been seen before but is not done running (no need to update status) + return 0 + + +def e2e_finetune_LIN(args=None, iter_folder=None, model_path=None): + # ## This code finetunes a LIN created with the pnnl dataset. + lr_tolerance = 5e-9 + + # checkpoint directory + tensorboard_direc = os.path.join(iter_folder,"tb") + + # IF RESUMING: load optimizer and model state dictionaries first + try: + file_size = os.path.getsize(model_path) + except os.error: + file_size = 0 + checkpoint = None + if file_size > 100: + checkpoint = torch.load(model_path) + assert 'encoder_state_dict' in checkpoint + last_lr = checkpoint['optimizer_state_dict']['param_groups'][0]['lr'] + if last_lr < lr_tolerance or checkpoint['last_epoch'] == args.e2e_max_epochs: + print('\nDone training!\nLR decayed to {} and {}/{} epochs were used.\n'.format(last_lr, checkpoint['last_epoch'], args.e2e_max_epochs)) + best = torch.load(model_path.replace('last_','best_')) + print('\nBest loss was {}\n'.format(best['loss'])) + return best['loss'] + + # set up device/GPU + device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') + print('Using device:', device) + if device.type == 'cuda': + print(cuda.is_available()) + print(cuda.device_count()) + print(cuda.current_device()) + print(cuda.get_device_name()) + + # set up model and data + override_args = {'end_to_end': True, + 'lin_window': args.e2e_window, + 'batch_size': 4, # to prevent out-of-memory issues + 'e2e_LIN_initial_state': os.path.join(LIN_get_folder_paths(args)[2], "best_lin_model.pth")} + # to maintain batch_size while preventing out-of-memory issues + bs_over_4 = (int(args.e2e_batch_size) if args.e2e_batch_size else 4) // 4 + model = EndToEndSurrogate(args, override_args) + model = model.to(device) + printNumModelParams(model.LIN) + printNumModelParams(model.encoder), printNumModelParams(model.decoder) + + # check + x, _, p_x, p_y, start =[v.to(device) for v in next(iter(model.trainDataLoader))] + latent_vecs, _ = model(x, p_x=p_x, p_y=p_y, start=start) + assert np.allclose(latent_vecs[:,:,-2:].detach().cpu(), p_y.cpu()), (latent_vecs[:,:,-2:].detach().cpu(), p_y.cpu()) + + # set up LR + max_lr = args.e2e_LR + opt = torch.optim.Adam(model.parameters(), lr=max_lr) #betas=(.5,.999)) + lr_scheduler = torch.optim.lr_scheduler.ReduceLROnPlateau(opt, patience=args.e2e_patience, eps=1e-10) + + # create a summary writer. + train_writer = SummaryWriter(os.path.join(tensorboard_direc, 'train')) + test_writer = SummaryWriter(os.path.join(tensorboard_direc, 'valid')) + tensorboard_recorder_step = 0 + total_steps = 0 + tensorboard_rate = 5 + + # resume from checkpoint if available + if checkpoint: + model.load_from_checkpoint(checkpoint) # this loads the updated LIN, encoder, and decoder + opt.load_state_dict(checkpoint['optimizer_state_dict']) + lr_scheduler.load_state_dict(checkpoint['lr_scheduler_state_dict']) + start_epoch = checkpoint['last_epoch'] + 1 + bestLoss = torch.load(model_path.replace('last_','best_'))['loss'] + + model.eval() + valLoss, rmse = validEpoch(model.testDataLoader, test_writer, model, device, 0, tb=False, return_rmse=True) + print("\nvalLoss: {:.4e}".format(valLoss)) + if not checkpoint: + try: + file_size = os.path.getsize(model_path.replace('last_','best_')) + except os.error: + file_size = 0 + if file_size==0: # first time that the code has gotten here (so no untrained model saved yet) + model.save_checkpoint(model_path.replace('last_','best_'), + epoch=0, opt=opt, lr_scheduler=lr_scheduler, loss=valLoss) + test_writer.add_scalar(tag="Loss", scalar_value=valLoss, global_step=0) + test_writer.add_scalar(tag='rmse', scalar_value=rmse, global_step=0) + else: # we didn't finish an epoch yet (so no checkpoint), but we did save the untrained model (code has been here) + assert valLoss == torch.load(model_path.replace('last_','best_'))['loss'] + bestLoss = valLoss + start_epoch = 1 + + print('---------- Started Training ----------') + for epoch in tqdm(range(start_epoch, args.e2e_max_epochs+1)): # loop over the dataset multiple times + + if opt.param_groups[0]['lr'] < lr_tolerance: + print(f'LR decayed to <{lr_tolerance}, ending training') + break + + print("--- Epoch {0}/{1} ---".format(epoch, args.e2e_max_epochs)) + + model.train() + trainLoss = trainEpoch(model.trainDataLoader, train_writer, model, opt, + lr_scheduler, device, epoch, bs_over_4) + + print("trainLoss: {:.4e}".format(trainLoss)) + print("LR: {:.4e}".format(opt.param_groups[0]['lr'])) + + model.eval() + valLoss = validEpoch(model.testDataLoader, test_writer, model, device, epoch) + print("\nvalLoss: {:.4e}".format(valLoss)) + + lr_scheduler.step(valLoss) + + # checkpoint progress + model.save_checkpoint(model_path, epoch=epoch, opt=opt, lr_scheduler=lr_scheduler, loss=valLoss) + if valLoss < bestLoss: + print("\nBetter valLoss: {:.4e}, Saving models...".format(bestLoss)) + model.save_checkpoint(model_path.replace('last_','best_'), + epoch=epoch, opt=opt, lr_scheduler=lr_scheduler, loss=valLoss) + bestLoss = valLoss + + print('---------- Finished Training ----------') + + return bestLoss + + +def trainEpoch(myDataLoader, tensorboard_writer, model, opt, + lr_scheduler, device, tensorboard_recorder_step, bs_over_4): + running_loss = 0.0 + running_rmse = 0.0 + for i, sampleBatch in enumerate(myDataLoader, start=1): + + # --- Main Training --- + + # zero the parameter gradients + if i % bs_over_4 == 1 or bs_over_4==1: + opt.zero_grad() + + loss, rmse, _ = model.loss([v.to(device) for v in sampleBatch]) + loss.backward() + if i % bs_over_4 == 0: + opt.step() + + # loss + running_loss += loss.item() + running_rmse += rmse.item() + + # tensorboard writes + tensorboard_writer.add_scalar(tag="LR", scalar_value=opt.param_groups[0]['lr'], global_step=tensorboard_recorder_step) + tensorboard_writer.add_scalar(tag="Loss", scalar_value=running_loss/len(myDataLoader), global_step=tensorboard_recorder_step) + tensorboard_writer.add_scalar(tag='rmse', scalar_value=running_rmse/len(myDataLoader), global_step=tensorboard_recorder_step) + + return running_loss/len(myDataLoader) diff --git a/deeper_fluids/IA.py b/deeper_fluids/IA.py new file mode 100644 index 0000000..78bfb8e --- /dev/null +++ b/deeper_fluids/IA.py @@ -0,0 +1,277 @@ +from .utils import pkl_load, lock_file_for_MP, pkl_save, zip_equal, get_simLength +import numpy as np +import matplotlib.pyplot as plt +import os +import torch +from pathlib import Path +import contextlib +from args import hash_lin_hyperparams, hash_e2e_hyperparams, hash_latent_vector_hyperparams +import pandas as pd +from .LIN import get_folder_paths as lin_get_folder_paths +from .End2End_Finetune import get_folder_paths as e2e_get_folder_paths +from .latent_vectors import get_folder_paths as lv_get_folder_paths +from torch.utils.data import DataLoader +from .models import EndToEndSurrogate +from .utils import get_Ny, get_grid_folder, get_sims + +def create_from_args(args, e2e=False): + if args.meta_data == 'PNNL': + processed_folder = get_grid_folder(args) + Path(processed_folder).mkdir(parents=True, exist_ok=True) + processed_IA_path = os.path.join(processed_folder, 'IA.pkl') + try: + file_size = os.path.getsize(processed_IA_path) + except os.error: + file_size = 0 + if file_size < 1000: + print('\nGet the IA for each sim for grid size {}!\n'.format(str(args.meta_gridSize) + + ('_' + str(get_Ny(args)) if args.meta_Ny_over_Nx is not None else '^2'))) + IA_dict = lock_file_for_MP(processed_IA_path, get_IA_for_all_sims, args=args) + if IA_dict: + pkl_save(IA_dict, processed_IA_path) + + try: + file_size = os.path.getsize(processed_IA_path) + except os.error: + file_size = 0 + if file_size < 1000: + print('\nIA data does not yet exist. It is possible that another process/job is finishing it.\n') + return 0 + + print('Successfully created baseline IA files!') + + if not e2e: + _, _, iter_folder = lin_get_folder_paths(args) + else: + _, _, iter_folder = e2e_get_folder_paths(args) + rollout_IA_path = os.path.join(iter_folder,'rollout_IAs') + try: + file_size = os.path.getsize(rollout_IA_path) + except os.error: + file_size = 0 + if file_size < 20 and not args.run_LVM_IA_only: #rollout IAs don't exist yet! + # get rollout IAs and their errors! + baseline_IAs = pkl_load(processed_IA_path) + + test_rollout_IA_data = lock_file_for_MP(rollout_IA_path, IA_error, test=True, + baseline_IAs=baseline_IAs, args=args, iter_folder=iter_folder) + train_rollout_IA_data = lock_file_for_MP(rollout_IA_path, IA_error, test=False, + baseline_IAs=baseline_IAs, args=args, iter_folder=iter_folder) + if test_rollout_IA_data and train_rollout_IA_data: + rollout_IA_data = {'train': train_rollout_IA_data[0], + 'test': test_rollout_IA_data[0]} + rollout_IA_errors = {'train': train_rollout_IA_data[1], + 'test': test_rollout_IA_data[1]} + if not e2e: + track_experiment_status(args=args, mean_error_final=test_rollout_IA_data[2]) + else: + track_experiment_status_e2e(args=args, mean_error_final=test_rollout_IA_data[2]) + pkl_save(rollout_IA_data, os.path.join(iter_folder,'rollout_IAs')) + pkl_save(rollout_IA_errors, os.path.join(iter_folder,'rollout_IA_errors')) + else: + print('failed to get train and test rollout IA data') + return 0 + + if track_experiment_status_lv(args) == 0: + print('\ngetting IA errors for LVM reconstructions') + baseline_IAs = pkl_load(processed_IA_path) + test_rollout_IA_data = lock_file_for_MP(rollout_IA_path, IA_error, test=True, + baseline_IAs=baseline_IAs, args=args, LVM=True) + track_experiment_status_lv(args=args, mean_error_final=test_rollout_IA_data[2]) + + else: + return 0 # no other data set up yet, just PNNL + + return 1 + +def track_experiment_status(args=None, mean_error_final=None): + + _, path_to_hyperparams_of_this_config, _ = lin_get_folder_paths(args) + + # have the rollouts been run? + # check the master results file + status_path = os.path.join(args.meta_outputDir, 'experiment_status.csv') + lin_hyperparams = hash_lin_hyperparams(args) + num_rows_of_results_for_this_config = 0 + status = pd.read_csv(status_path) + row = status.query("lin_hyperparams==@lin_hyperparams" + ).query("lin_ConfigIter==@args.lin_ConfigIter").index + assert len(row) == 1, 'somehow wrote this experiment to this file more than once' + + if 'final_step_IA_error' not in status.columns: + status['final_step_IA_error'] = None + status.at[row[0],'final_step_IA_error'] = mean_error_final + status.to_csv(status_path, index=False) + return 0 + +def track_experiment_status_e2e(args=None, mean_error_final=None): + + _, path_to_hyperparams_of_this_config, _ = e2e_get_folder_paths(args) + + # have the rollouts been run? + # check the master results file + status_path = os.path.join(args.meta_outputDir, 'experiment_status.csv') + e2e_hyperparams = hash_e2e_hyperparams(args) + num_rows_of_results_for_this_config = 0 + status = pd.read_csv(status_path) + row = status.query("e2e_hyperparams==@e2e_hyperparams" + ).query("e2e_ConfigIter==@args.e2e_ConfigIter").index + assert len(row) == 1, 'somehow wrote this experiment to this file more than once' + + if 'final_step_IA_error' not in status.columns: + status['final_step_IA_error'] = None + status.at[row[0],'final_step_IA_error'] = mean_error_final + status.to_csv(status_path, index=False) + return 0 + +def track_experiment_status_lv(args=None, mean_error_final=None): + + _, path_to_hyperparams_of_this_config, _ = lv_get_folder_paths(args) + + # get the master results file + status_path = os.path.join(args.meta_outputDir, 'experiment_status.csv') + lv_hyperparams = hash_latent_vector_hyperparams(args) + num_rows_of_results_for_this_config = 0 + status = pd.read_csv(status_path) + row = status.query("lv_hyperparams==@lv_hyperparams" + ).query("lv_ConfigIter==@args.lv_ConfigIter" + ).query("latents_created==1").index + assert len(row) == 1, f'somehow wrote this experiment to this file {len(row)} times' + + if 'LVM_recon_final_step_IA_error' in status.columns: + if not pd.isna(status.at[row[0],'LVM_recon_final_step_IA_error']): + return 1 + else: + status['LVM_recon_final_step_IA_error'] = None + if mean_error_final is not None: + status.at[row[0],'LVM_recon_final_step_IA_error'] = mean_error_final + print('\nwriting LVM_recon_final_step_IA_error to status tracker\n') + status.to_csv(status_path, index=False) + return 1 + return 0 + +def LVM_reconstructions(args): + # decoder of trained LVM associated with these LVM hparams + encoder, decoder = EndToEndSurrogate.get_lv_model_from_args(None, args) + device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') + decoder = decoder.to(device) + if len(args.meta_gpuIDs.split(',')) > 1: + decoder = torch.nn.DataParallel(decoder) + decoder.eval() + # dataloader of latent representations of the PNNL test data + _, _, iter_folder = lv_get_folder_paths(args) + vecs_path = os.path.join(iter_folder, "latent_vectors.pth") + latents = torch.load(vecs_path) + latents['test'] = torch.cat(latents['test']) + assert len(latents['test']) == get_simLength(args)*int(get_sims(args)*args.meta_testSplit), ( + f'{len(latents["test"])} latents, ' + 'args.meta_simLength*args.meta_sims*args.meta_testSplit expected' ) + testDataset = DataLoader(dataset=latents['test'], batch_size=128, num_workers=args.meta_workers) + + def decode(decoder, encoding, args): + if args.lv_Model != "SVD": + return decoder(encoding) + else: + return decoder(encoding[...,:-2]) + + rollouts = [] + for _, encoding in enumerate(testDataset, start=1): + # forward, no gradient calculations + with torch.no_grad(): + X_hat = decode(decoder, encoding.to(device), args) + assert X_hat.shape == torch.Size([len(encoding), 1, args.meta_gridSize, get_Ny(args)]) + rollouts.append(X_hat) + rollouts = torch.cat(rollouts) + assert len(rollouts) == get_simLength(args)*int(get_sims(args)*args.meta_testSplit), ( + f'test data reconstructions have {len(rollouts)} frames, ' + 'should be args.meta_simLength*args.meta_sims*args.meta_testSplit') + # drop first frame for comparison to LIN rollout IAs, which start on 2nd frame + rollouts = rollouts[np.mod(np.arange(get_simLength(args)*int(get_sims(args)*args.meta_testSplit)), + get_simLength(args)) != 0] + return torch.reshape(rollouts, [int(get_sims(args)*args.meta_testSplit), + get_simLength(args)-1, 1 , args.meta_gridSize, get_Ny(args)]).cpu() + +def IA_error(test=None, baseline_IAs=None, args=None, iter_folder=None, LVM=False): + idx = int(args.meta_testSplit*get_sims(args)) + # adding 1 to these inds because that makes the indices correspond to the sim # in the raw data, + # which is consistent with the numbering in get_IA_for_all_sims() + if test: + indices = np.linspace(1,get_sims(args)-2,idx).astype('int') + 1 + else: + testInds = np.linspace(1,get_sims(args)-2,idx).astype('int') + indices = np.array(list(set(np.arange(0,get_sims(args))).difference(set(testInds)))) + 1 + + if not LVM: + rollout_loc = os.path.join(iter_folder, "rollout_frames.pth") + if test: + rollouts = torch.load(rollout_loc)['test'] + else: + rollouts = torch.load(rollout_loc)['train'] + rollouts = torch.cat(rollouts) + else: + rollouts = LVM_reconstructions(args) + print(f'we got {len(rollouts)} rollouts with shape {rollouts[0].shape}') + assert rollouts.shape == torch.Size([len(indices), get_simLength(args)-1, + 1, args.meta_gridSize, get_Ny(args)]) + rollout_IAs, rollout_IA_errors = {}, {} + for i, rollout in zip_equal(indices, rollouts): + print(f'\nGetting rollout IAs for simulation {i}', flush=True) + with open(os.devnull, "w") as f, contextlib.redirect_stdout(f): + rollout_IAs[i] = get_IA_for_sim(rollout, args, last_n = 500) + rollout_IA_errors[i] = [np.abs(IA_hat-IA) / np.abs(IA) for IA_hat, IA in + zip_equal(rollout_IAs[i], baseline_IAs[i][1:])] + print(f'Relative IA error of rollout at final timestep of simulation {i} was {rollout_IA_errors[i][-1]}') + mean_error = np.mean([x for x in rollout_IA_errors.values()]) + mean_error_final = np.mean([x[-1] for x in rollout_IA_errors.values()]) + print(f'Mean rollout IA error was {mean_error}') + print(f'Mean rollout IA error at final timestep was {mean_error_final}') + return (rollout_IAs, rollout_IA_errors, mean_error_final) + +def sumLineSegments(p): + d = p[1:] - p[:-1] + d = np.sum(np.sqrt(np.sum(d**2,axis=1))) + return d + +def computeInterfacialArea(grid_x,grid_y,Z): + levels = np.array([0.5]) # assume alpha = 0.5 + _, ax = plt.subplots(figsize=(10,10)) + CS = ax.contour(grid_x,grid_y,Z, levels, origin='lower') + IA = np.sum(list(map(lambda x: sumLineSegments(x), CS.allsegs[0]))) + plt.close() + return IA + +def get_IA_for_sim(sim, args, last_n = 500, grid_nodes = None): + IA = [] + if not grid_nodes: + gridsFile = os.path.join(get_grid_folder(args), 'grid_x_grid_y.pkl') + else: + gridsFile = grid_nodes + grids = pkl_load(gridsFile) + grid_x = grids['grid_x'] + grid_y = grids['grid_y'] + for Z in sim[-last_n:]: + ia = computeInterfacialArea(grid_x,grid_y,Z.squeeze()) + IA.append(ia) + return IA + +def get_IA_for_all_sims(args=None): + + IA_dict = {} + processed_folder = get_grid_folder(args) + Path(processed_folder).mkdir(parents=True, exist_ok=True) + processed_file_names = ["{:03d}.pkl".format(x) for x in range(1,get_sims(args)+1)] + for i, fn in enumerate(processed_file_names): + processed_grid_path = os.path.join(processed_folder, fn) + try: + file_size = os.path.getsize(processed_grid_path) + except os.error: + file_size = 0 + assert file_size > 1000, 'you need to build the grid before computing IA!' + for i, fn in enumerate(processed_file_names, start=1): + processed_grid_path = os.path.join(processed_folder, fn) + sim = pkl_load(processed_grid_path) + assert sim.shape[0]==get_simLength(args) + assert sim.shape[1]==args.meta_gridSize + assert sim.shape[2]==get_Ny(args) + IA_dict[i] = get_IA_for_sim(sim, args, last_n = 500) + return IA_dict diff --git a/deeper_fluids/LIN.py b/deeper_fluids/LIN.py new file mode 100644 index 0000000..ff37860 --- /dev/null +++ b/deeper_fluids/LIN.py @@ -0,0 +1,324 @@ +import pandas as pd +import os +from pathlib import Path +import torch +from torch.utils.data import Dataset, DataLoader +import torch.cuda as cuda +import numpy as np +from tqdm import tqdm +from torch.utils.tensorboard import SummaryWriter +from .utils import lock_file_for_MP, printNumModelParams, get_simLength, get_sims +from .models import EndToEndSurrogate, get_latent_vectors +from args import hash_lin_hyperparams, write_args_to_file + +def create_from_args(args): + + # has this LIN been trained? + ''' + using the hash of the hyperparameter values, add this experiment to master experiment status file. + if it already exists in the master status file and the LIN rollouts have been created, return 1. + otherwise, create the rollout (and first train the LIN if it hasn't been trained) + ''' + # were the rollouts created? + status_path = os.path.join(args.meta_outputDir, 'experiment_status.csv') + rollouts_created = lock_file_for_MP(status_path, track_experiment_status, args=args) + if rollouts_created: + return 1 + + # then make them! + _, _, iter_folder = get_folder_paths(args) + model_path = os.path.join(iter_folder, "last_lin_model.pth") + bestLoss = np.infty + if args.meta_data == 'PNNL': + # build them here. + # only one job/process gets to work on the lin (unlike the grid, where multiple calls to grid.py can be made simultaneously). + # use a different args.lin_ConfigIter to have multiple jobs create lins at the same time using the same config, + # or use different configs for each job + bestLoss = lock_file_for_MP(model_path, train_LIN, args=args, iter_folder=iter_folder, model_path=model_path) + if bestLoss == None: + print("didn't get lock on model_path---it's still being updated or there is some issue preventing a lock on the path") + return 0 + + # write out the associated best loss and surrogate-simulated frames + assert bestLoss < np.infty, 'bestLoss should be set now' + frames_path = os.path.join(iter_folder, "rollout_frames.pth") + mean_test_rel_error, model = write_out_surrogate_frames(frames_path, model_path, args) + return lock_file_for_MP(status_path, record_completed_status, args=args, rel_error=mean_test_rel_error, model=model) + + +def record_completed_status(args=None, rel_error=None, model=None): + + status_path = os.path.join(args.meta_outputDir, 'experiment_status.csv') + lin_hyperparams = hash_lin_hyperparams(args) + status = pd.read_csv(status_path) + status.loc[(status.lin_hyperparams==lin_hyperparams) & + (status.lin_ConfigIter == args.lin_ConfigIter), 'linTestLoss'] = rel_error + status.loc[(status.lin_hyperparams==lin_hyperparams) & + (status.lin_ConfigIter == args.lin_ConfigIter), 'rollouts_created'] = 1 + status.loc[(status.lin_hyperparams==lin_hyperparams) & + (status.lin_ConfigIter == args.lin_ConfigIter), 'lin_param_count'] = sum(p.numel() + for p in model.LIN.parameters()) + status.loc[(status.lin_hyperparams==lin_hyperparams) & + (status.lin_ConfigIter == args.lin_ConfigIter), 'encoder_param_count'] = sum(p.numel() + for p in model.encoder.parameters()) + status.loc[(status.lin_hyperparams==lin_hyperparams) & + (status.lin_ConfigIter == args.lin_ConfigIter), 'decoder_param_count'] = sum(p.numel() + for p in model.decoder.parameters()) + status.to_csv(status_path, index=False) + return 1 + + +def get_folder_paths(args): + + lin_hyperparams = hash_lin_hyperparams(args) + config_folder = os.path.join(args.meta_outputDir, 'lin_' + lin_hyperparams) + iter_zero_folder = os.path.join(config_folder, str(0)) + Path(iter_zero_folder).mkdir(parents=True, exist_ok=True) + path_to_hyperparams_of_this_config = os.path.join(iter_zero_folder, 'hyperparameters.log') + iter_folder = os.path.join(config_folder, str(args.lin_ConfigIter)) + Path(iter_folder).mkdir(parents=True, exist_ok=True) + + return config_folder, path_to_hyperparams_of_this_config, iter_folder + + +def track_experiment_status(args=None): + + _, path_to_hyperparams_of_this_config, _ = get_folder_paths(args) + + if not os.path.exists(path_to_hyperparams_of_this_config): + # write out the config used to make this lin lin_ConfigIter=0 folder + # (even if we're doing a replicate with lin_ConfigIter!=0) + assert args.lin_ConfigIter==0, 'this is a new hyperparameter configuration but you do not have lin_ConfigIter=0' + write_args_to_file(args, path_to_hyperparams_of_this_config) + + # have the rollouts been run? + # check the master results file + status_path = os.path.join(args.meta_outputDir, 'experiment_status.csv') + rollouts_created = 0 + lin_hyperparams = hash_lin_hyperparams(args) + print(f'LIN hyperparameter hash: {lin_hyperparams}') + num_rows_of_results_for_this_config = 0 + old_status = pd.read_csv(status_path) + if 'lin_hyperparams' in old_status.columns: + old_status_of_rollouts = old_status.query("lin_hyperparams==@lin_hyperparams" + ).query("lin_ConfigIter==@args.lin_ConfigIter")['rollouts_created'].values + num_rows_of_results_for_this_config = len(old_status_of_rollouts) + if num_rows_of_results_for_this_config == 1: + rollouts_created = old_status_of_rollouts[0] + assert num_rows_of_results_for_this_config <= 1, 'somehow wrote this experiment to this file more than once' + + if rollouts_created: + return 1 + + current_status = pd.DataFrame({k:str(v) for k,v in args.__dict__.items() if k[:3]!='run'}, index=[0]) + current_status['lin_hyperparams'] = lin_hyperparams + current_status['rollouts_created'] = 0 + current_status['linTestLoss'] = np.infty + current_status['lin_param_count'] = 0 + current_status['encoder_param_count'] = 0 + current_status['decoder_param_count'] = 0 + if num_rows_of_results_for_this_config == 0: # status file exists, but this experiment has not been seen yet + updated_status = old_status.append(current_status, ignore_index=True) + updated_status.to_csv(status_path, index=False) + else: + pass # status file exists, and this experiment has been seen before but is not done running (no need to update status) + return 0 + + +def write_out_surrogate_frames(frames_path, model_path, args): + ''' + might be better to just write out vectors, which would + allow this code to work with models that can't fit end-to-end model on GPU. + then we would just use the next program to load the vectors and the decoder + ''' + + device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') + + # leave memory at its value from training, + # as it won't affect the frame data when window=simLength-1 + # but will enable the LIN to use its window value from during training + override_args = {'lin_window': get_simLength(args)-1, # ensures that the full rollout is run from step 0 + 'batch_size': 4, 'shuffle': False, 'drop_last': False, + 'end_to_end': True # required to do reconstruction from latents to frames + } + model = EndToEndSurrogate(args, override_args) + assert len(model.trainDataset) == get_sims(args)-int(get_sims(args)*args.meta_testSplit) + assert len(model.testDataset) == int((args.meta_testSplit)*get_sims(args)) + model = model.to(device) + mean, std = 0, 1 + if args.lv_standardize: + mean, std = get_latent_vectors(args, return_mean_std=True) + model.load_from_checkpoint(model_path.replace('last_','best_')) + train_frames = [] + test_frames = [] + mean_test_rel_error = 0 + model.eval() + with torch.no_grad(): + for batch in model.trainDataLoader: + rel_error, _, U_y_hat = model.frame_wise_L2_rel_error(batch, (mean, std)) + print(f'Training rel error {rel_error}', flush=True) + train_frames.append(U_y_hat.cpu()) + for batch in model.testDataLoader: + rel_error, _, U_y_hat = model.frame_wise_L2_rel_error(batch, (mean, std)) + print(f'Test rel error {rel_error}', flush=True) + test_frames.append(U_y_hat.cpu()) + mean_test_rel_error += len(batch[0])/len(model.testDataLoader.dataset) * rel_error + torch.save({'train': train_frames, 'test': test_frames}, frames_path) + return mean_test_rel_error.cpu().item(), model + + +def train_LIN(args=None, iter_folder=None, model_path=None): + # ## This code trains a LIN on latent-vectors created with the pnnl datasets. + + # checkpoint directory + tensorboard_direc = os.path.join(iter_folder,"tb") + + # IF RESUMING: load optimizer and model state dictionaries first + try: + file_size = os.path.getsize(model_path) + except os.error: + file_size = 0 + checkpoint = None + if file_size > 100: + checkpoint = torch.load(model_path) + last_lr = checkpoint['optimizer_state_dict']['param_groups'][0]['lr'] + if last_lr < 5e-8 or checkpoint['last_epoch'] == args.lin_max_epochs: + print('\nDone training!\nLR decayed to {} and {}/{} epochs were used.\n'.format(last_lr, checkpoint['last_epoch'], args.lin_max_epochs)) + best = torch.load(model_path.replace('last_','best_')) + print('\nBest loss was {}\n'.format(best['loss'])) + return best['loss'] + + # set up device/GPU + device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') + print('Using device:', device) + if device.type == 'cuda': + print(cuda.is_available()) + print(cuda.device_count()) + print(cuda.current_device()) + print(cuda.get_device_name()) + + # set up model and data + model = EndToEndSurrogate(args) + model = model.to(device) + printNumModelParams(model.LIN) + if args.lin_end_to_end_training: + printNumModelParams(model.encoder), printNumModelParams(model.decoder) + + # check + x, _, p_x, p_y, start =[v.to(device) for v in next(iter(model.trainDataLoader))] + latent_vecs, _ = model(x, p_x=p_x, p_y=p_y, start=start) + assert np.allclose(latent_vecs[:,:,-2:].detach().cpu(), p_y.cpu()) + + # set up LR + max_lr = args.lin_LR + opt = torch.optim.Adam(model.parameters(),lr=max_lr) #betas=(.5,.999)) + lr_scheduler = torch.optim.lr_scheduler.ReduceLROnPlateau(opt,patience=args.lin_patience) + + # create a summary writer. + train_writer = SummaryWriter(os.path.join(tensorboard_direc, 'train')) + test_writer = SummaryWriter(os.path.join(tensorboard_direc, 'valid')) + + # resume from checkpoint if available + if checkpoint: + model.load_from_checkpoint(checkpoint) # this loads the LIN and (if args.lin_end_to_end_training) the updated encoder+decoder + opt.load_state_dict(checkpoint['optimizer_state_dict']) + lr_scheduler.load_state_dict(checkpoint['lr_scheduler_state_dict']) + start_epoch = checkpoint['last_epoch'] + 1 + bestLoss = torch.load(model_path.replace('last_','best_'))['loss'] + + model.eval() + valLoss, rmse = validEpoch(model.testDataLoader, test_writer, model, device, 0, tb=False, return_rmse=True) + print("\nvalLoss: {:.4e}".format(valLoss)) + if not checkpoint: + model.save_checkpoint(model_path.replace('last_','best_'), + epoch=0, opt=opt, lr_scheduler=lr_scheduler, loss=valLoss) + test_writer.add_scalar(tag="Loss", scalar_value=valLoss, global_step=0) + test_writer.add_scalar(tag='rmse', scalar_value=rmse, global_step=0) + bestLoss = valLoss + start_epoch = 1 + + print('---------- Started Training ----------') + for epoch in tqdm(range(start_epoch, args.lin_max_epochs+1)): # loop over the dataset multiple times + + if opt.param_groups[0]['lr'] < 5e-8: + print('LR decayed to <5e-8, ending training') + break + + print("--- Epoch {0}/{1} ---".format(epoch, args.lin_max_epochs)) + + model.train() + trainLoss = trainEpoch(model.trainDataLoader, train_writer, model, opt, + lr_scheduler, device, epoch) + + print("trainLoss: {:.4e}".format(trainLoss)) + print("LR: {:.4e}".format(opt.param_groups[0]['lr'])) + + model.eval() + valLoss = validEpoch(model.testDataLoader, test_writer, model, device, epoch) + print("\nvalLoss: {:.4e}".format(valLoss)) + + lr_scheduler.step(valLoss) + + # checkpoint progress + model.save_checkpoint(model_path, epoch=epoch, opt=opt, lr_scheduler=lr_scheduler, loss=valLoss) + if valLoss < bestLoss: + print("\nBetter valLoss: {:.4e}, Saving models...".format(bestLoss)) + model.save_checkpoint(model_path.replace('last_','best_'), + epoch=epoch, opt=opt, lr_scheduler=lr_scheduler, loss=valLoss) + bestLoss = valLoss + + print('---------- Finished Training ----------') + + return bestLoss + + +def trainEpoch(myDataLoader, tensorboard_writer, model, opt, + lr_scheduler, device, tensorboard_recorder_step): + running_loss = 0.0 + running_rmse = 0.0 + for i, sampleBatch in enumerate(myDataLoader, start=1): + + # --- Main Training --- + + # zero the parameter gradients + opt.zero_grad() + + loss, rmse, _ = model.loss([v.to(device) for v in sampleBatch]) + loss.backward() + opt.step() + + # loss + running_loss += loss.item() + running_rmse += rmse.item() + + # tensorboard writes + tensorboard_writer.add_scalar(tag="LR", scalar_value=opt.param_groups[0]['lr'], global_step=tensorboard_recorder_step) + tensorboard_writer.add_scalar(tag="Loss", scalar_value=running_loss/len(myDataLoader), global_step=tensorboard_recorder_step) + tensorboard_writer.add_scalar(tag='rmse', scalar_value=running_rmse/len(myDataLoader), global_step=tensorboard_recorder_step) + + return running_loss/len(myDataLoader) + + +def validEpoch(myDataLoader, tensorboard_writer, model, + device, tensorboard_recorder_step, tb=True, + return_rmse=False): + avg_loss = 0.0 + avg_rmse = 0.0 + for _, sampleBatch in enumerate(myDataLoader, start=1): + + perc = len(sampleBatch[0])/len(myDataLoader.dataset) + + # forward, no gradient calculations + with torch.no_grad(): + loss, rmse, _ = model.loss([v.to(device) for v in sampleBatch]) + + # --- Metrics Recording --- + avg_loss += perc*(loss.item()) + avg_rmse += perc*(rmse.item()) + + if tb: + tensorboard_writer.add_scalar(tag="Loss", scalar_value=avg_loss, global_step=tensorboard_recorder_step) + tensorboard_writer.add_scalar(tag='rmse', scalar_value=avg_rmse, global_step=tensorboard_recorder_step) + if return_rmse: + return avg_loss, avg_rmse + return avg_loss diff --git a/deeper_fluids/__init__.py b/deeper_fluids/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/deeper_fluids/grid.py b/deeper_fluids/grid.py new file mode 100644 index 0000000..6cec4c5 --- /dev/null +++ b/deeper_fluids/grid.py @@ -0,0 +1,134 @@ +import pandas as pd +import os +from pathlib import Path +from glob import glob +import pickle +import numpy as np +from tqdm import tqdm +from scipy.interpolate import griddata +from multiprocessing import Pool +import time +from .utils import lock_file_for_MP, pkl_save, get_grid_folder, get_Ny, get_sims + + +def create_from_args(args): + ''' + # TODO: clean up / remove lock files that get created? + flexible (argument-based) number of processors for MP? + ''' + + # are the necessary grids already made / is the raw data preprocessed? + if args.meta_data == 'PNNL': + + processed_folder = get_grid_folder(args) + Path(processed_folder).mkdir(parents=True, exist_ok=True) + processed_file_names = ["{:03d}.pkl".format(x) for x in range(1,get_sims(args)+1)] + for i, fn in enumerate(processed_file_names): + processed_grid_path = os.path.join(processed_folder, fn) + try: + file_size = os.path.getsize(processed_grid_path) + except os.error: + file_size = 0 + if file_size < 1000: # the grids are at least 1 KB + # so if the file size isn't that large, it needs to be created, and we try to do that here: + print('\nMaking the grid for sim #{}!\n'.format(i)) + lock_file_for_MP(processed_grid_path, process_folder, args=args, out_fn = processed_grid_path) + # (we're using locking so that multiple calls to grid.py can be made simultaneously) + + # are the necessary files preprocessed? + # (it's possible that they aren't if multiple calls were made to grid.py and one of those other calls hasn't finished yet) + grid_exists = 0 + for fn in processed_file_names: + processed_grid_path = os.path.join(processed_folder, fn) + try: + file_size = os.path.getsize(processed_grid_path) + except os.error: + file_size = 0 + if file_size > 1000: + grid_exists += 1 # this grid has been made (using 1000 bytes is a rough heuristic; TODO: get a better rule of thumb?) + grid_exists = grid_exists == len(processed_file_names) # are all meta_sims sims present? + if not grid_exists: + print('\nGrid data does not yet exist. It is possible that another process/job is finishing it.\n') + return 0 + else: + return 0 # no other data set up yet, just PNNL + + return 1 + + +def loadfile(files_and_args, save_loc=None): + fn, args = files_and_args + D = pd.read_csv(fn) + x = D['X (m)'].values.astype('float32') + y = D['Y (m)'].values.astype('float32') + columns = D.columns + z = D[columns[args.meta_channel]].values.astype('float32') + grid_x, grid_y, grid_z = interpData(x,y,z, + Nx=args.meta_gridSize, + Ny=get_Ny(args), + delta_x=None,nextPow2=None, + method='linear') + if not save_loc: + save_loc = os.path.join(args.meta_outputDir, args.meta_data, "channel_" + + str(args.meta_channel), + "grid_size_" + str(args.meta_gridSize) + ( + '_' + str(get_Ny(args)) if args.meta_Ny_over_Nx is not None else ''), + 'grid_x_grid_y.pkl') + if not os.path.exists(save_loc): + pkl_save({'grid_x':grid_x, 'grid_y':grid_y}, save_loc) + return grid_z.astype('float32') + + +def interpData(x,y,z,Nx=None,Ny=None,delta_x=None,nextPow2=False,method='linear'): + ''' + This function takes 3 lists of points (x,y,z) and maps them to a + rectangular grid. Either Nx or Ny must be set or delta_x must be set. + e.g. + + x = y = z = np.random.rand(30) + grid_x, grid_y, grid_z = interpData(x,y,z,Nx=128,Ny=128) + + or + + grid_x, grid_y, grid_z = interpData(x,y,z,delta_x=1e-3,nextPow2=True) + ''' + + eps = 1e-4 # needed to make sure that the interpolation does not have nans. + def _NextPowerOfTwo(number): + # Returns next power of two following 'number' + return np.ceil(np.log2(number)) + + if Nx == None and Ny == None: + assert delta_x != None + delta_y = delta_x + Nx = int((x.max() - x.min())/delta_x) + Ny = int((y.max() - y.min())/delta_y) + + if nextPow2: + Nx = 2**_NextPowerOfTwo(Nx) + Ny = 2**_NextPowerOfTwo(Ny) + + grid_x, grid_y = np.mgrid[x.min()+eps:x.max()-eps:Nx*1j,y.min()+eps:y.max()-eps:Ny*1j] + grid_z = griddata(np.array([x,y]).T, z, (grid_x, grid_y), method=method) + return grid_x, grid_y, grid_z + + +def getInt(f): + return int(f.split('_')[-1].replace('.csv','')) + + +# process all the files/timesteps in the folder +def process_folder(args = None, out_fn = None): + fd = os.path.join(args.meta_dataDir,out_fn.split('/')[-1][:-4]) + out = [] + fns = glob(os.path.join(fd,'*.csv')) + L = np.argsort(list(map(getInt,fns))) + orderedFiles = [fns[i] for i in L] + + numThreads = 15 + pool_manager = Pool(numThreads) + files_and_args = [(f, args) for f in orderedFiles] + out = list(pool_manager.map(loadfile, files_and_args)) + out = np.array(out) + with open(out_fn,'wb') as fid: + pickle.dump(out,fid) diff --git a/deeper_fluids/latent_vectors.py b/deeper_fluids/latent_vectors.py new file mode 100644 index 0000000..f6b61b7 --- /dev/null +++ b/deeper_fluids/latent_vectors.py @@ -0,0 +1,382 @@ +import pandas as pd +import os +from pathlib import Path +from glob import glob +import torch +from torch.utils.data import Dataset, DataLoader +from torch.utils.tensorboard import SummaryWriter +import torch.cuda as cuda +import torch.nn as nn +import numpy as np +from tqdm import tqdm +from .utils import ( lock_file_for_MP, printNumModelParams, rmse, jacobian, stream2uv, get_PNNL_train_test_data, + L1_loss, jacobian_loss, L2_relative_loss, MSE) +from .models import get_lv_model +from args import hash_latent_vector_hyperparams, write_args_to_file + + +def create_from_args(args): + ''' + using the hash of the hyperparameter values, add this experiment to (and possibly create) master experiment status file. + if it already exists in the master status file and the latent vectors have been created, return 1 (latent vectors exist). + otherwise, build latent vectors (by training AE/SVD model) + ''' + # were the latents created? + status_path = os.path.join(args.meta_outputDir, 'experiment_status.csv') + latents_created = lock_file_for_MP(status_path, track_experiment_status, args=args) + if latents_created: + return 1 + + # then make them! + _, _, iter_folder = get_folder_paths(args) + model_path = os.path.join(iter_folder, "last_latent_vector_model.pth") + bestLoss = np.infty + if args.meta_data == 'PNNL': + # build them here. + # only one job/process gets to work on the latent vectors (unlike the grid, where multiple calls to grid.py can be made simultaneously). + # use a different args.lv_ConfigIter to have multiple jobs create latent vectors at the same time using the same config, + # or use different configs for each job + bestLoss = lock_file_for_MP(model_path, train_AE, args=args, iter_folder=iter_folder, model_path=model_path) + if bestLoss == None: + print("didn't get lock on model_path---it's still being updated or there is some issue preventing a lock on the path") + return 0 + + # write out the associated best loss and latent vectors + assert bestLoss < np.infty, 'bestLoss should be set now' + vecs_path = os.path.join(iter_folder, "latent_vectors.pth") + write_out_vecs(vecs_path, model_path, args) + return lock_file_for_MP(status_path, record_completed_status, args=args, bestLoss=bestLoss) + + +def record_completed_status(args=None, bestLoss=None): + + status_path = os.path.join(args.meta_outputDir, 'experiment_status.csv') + lv_hyperparams = hash_latent_vector_hyperparams(args) + status = pd.read_csv(status_path) + status.loc[(status.lv_hyperparams==lv_hyperparams) & + (status.lv_ConfigIter == args.lv_ConfigIter), 'latentTestLoss'] = bestLoss + status.loc[(status.lv_hyperparams==lv_hyperparams) & + (status.lv_ConfigIter == args.lv_ConfigIter), 'latents_created'] = 1 + status.to_csv(status_path, index=False) + + return 1 + + +def get_folder_paths(args): + + lv_hyperparams = hash_latent_vector_hyperparams(args) + config_folder = os.path.join(args.meta_outputDir, 'lv_' + lv_hyperparams) + iter_zero_folder = os.path.join(config_folder, str(0)) + Path(iter_zero_folder).mkdir(parents=True, exist_ok=True) + path_to_hyperparams_of_this_config = os.path.join(iter_zero_folder, 'hyperparameters.log') + iter_folder = os.path.join(config_folder, str(args.lv_ConfigIter)) + Path(iter_folder).mkdir(parents=True, exist_ok=True) + + return config_folder, path_to_hyperparams_of_this_config, iter_folder + + +def track_experiment_status(args=None): + + _, path_to_hyperparams_of_this_config, _ = get_folder_paths(args) + + if not os.path.exists(path_to_hyperparams_of_this_config): + # write out the config used to make these latent vectors at the latentConfigIter=0 folder + # (even if we're doing a replicate with latentConfigIter!=0) + assert args.lv_ConfigIter==0, 'this is a new hyperparameter configuration but you do not have latentConfigIter=0' + write_args_to_file(args, path_to_hyperparams_of_this_config) + + # are the necessary latent vectors already made? + # check the master results file + status_path = os.path.join(args.meta_outputDir, 'experiment_status.csv') + create_status_file = 0 + latents_created = 0 + lv_hyperparams = hash_latent_vector_hyperparams(args) + print(f'lV hyperparameter hash: {lv_hyperparams}') + try: + old_status = pd.read_csv(status_path) + old_status_of_latents = old_status.query("lv_hyperparams==@lv_hyperparams" + ).query("lv_ConfigIter==@args.lv_ConfigIter")['latents_created'].values + num_rows_of_results_for_this_config = len(old_status_of_latents) + if num_rows_of_results_for_this_config == 1: + latents_created = old_status_of_latents[0] + assert num_rows_of_results_for_this_config <= 1, 'somehow wrote this experiment to this file more than once' + except pd.errors.EmptyDataError: + create_status_file = 1 + + if latents_created: + return 1 + + current_status = pd.DataFrame({k:str(v) for k,v in args.__dict__.items() if k[:3]!='run'}, index=[0]) + current_status['lv_hyperparams'] = lv_hyperparams + current_status['latents_created'] = 0 + current_status['latentTestLoss'] = np.infty + if create_status_file: # status file doesn't exist, write it out + current_status.to_csv(status_path, index=False) + elif num_rows_of_results_for_this_config == 0: # status file exists, but this experiment has not been seen yet + updated_status = old_status.append(current_status, ignore_index=True) + updated_status.to_csv(status_path, index=False) + else: + pass # status file exists, and this experiment has been seen before but is not done running (no need to update status) + return 0 + + +def write_out_vecs(vecs_path, model_path, args): + + device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') + + model = get_lv_model(args) + model = model.to(device) + if len(args.meta_gpuIDs.split(',')) > 1: + model = nn.DataParallel(model) + + trainDataset, testDataset = get_PNNL_train_test_data(args) + trainDataLoader = DataLoader(dataset=trainDataset, batch_size=128, num_workers=args.meta_workers) + testDataLoader = DataLoader(dataset=testDataset, batch_size=128, num_workers=args.meta_workers) + X, p_x = next(iter(trainDataLoader)) + X, p_x = X.to(device), p_x.to(device) + Xhat,z = model(X, p_x) + Xhat.shape, z.shape + assert np.allclose(z[:,-2:].detach().cpu(),p_x.cpu()) + checkpoint = torch.load(model_path.replace('last_','best_')) + model.load_state_dict(checkpoint['model_state_dict']) + model.eval() + + train_vecs = [] + test_vecs = [] + with torch.no_grad(): + for batch in trainDataLoader: + x, p_x = batch + x, p_x = x.to(device), p_x.to(device) + _, z = model(x, p_x) + train_vecs.append(z.cpu()) + for batch in testDataLoader: + x, p_x = batch + x, p_x = x.to(device), p_x.to(device) + _, z = model(x, p_x) + test_vecs.append(z.cpu()) + torch.save({'train': train_vecs, 'test': test_vecs, + 'frame_mean': trainDataset.mean, 'frame_std': trainDataset.std}, vecs_path) + + +def train_AE(args=None, iter_folder=None, model_path=None): + # ## This code trains an encoder/decoder for 1 channel of the pnnl datasets. + + # checkpoint directory + tensorboard_direc = os.path.join(iter_folder,"tb") + + # IF RESUMING: load optimizer and model state dictionaries first + try: + file_size = os.path.getsize(model_path) + except os.error: + file_size = 0 + checkpoint = None + if file_size > 100: + checkpoint = torch.load(model_path) + last_lr = checkpoint['optimizer_state_dict']['param_groups'][0]['lr'] + if last_lr < 5e-8 or checkpoint['last_epoch'] == args.lv_max_epochs: + print('\nDone training!\nLR decayed to {} and {}/{} epochs were used.\n'.format(last_lr, checkpoint['last_epoch'], args.lv_max_epochs)) + best = torch.load(model_path.replace('last_','best_')) + print('\nBest loss was {}\n'.format(best['loss'])) + return best['loss'] + + # set up device/GPU + device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') + print('Using device:', device) + if device.type == 'cuda': + print(cuda.is_available()) + print(cuda.device_count()) + print(cuda.current_device()) + print(cuda.get_device_name()) + + # set up model + model = get_lv_model(args) + model = model.to(device) + if len(args.meta_gpuIDs.split(',')) > 1: + model = nn.DataParallel(model) + printNumModelParams(model) + + # set up data + trainDataset, testDataset = get_PNNL_train_test_data(args) + trainDataLoader = DataLoader(dataset=trainDataset, batch_size=args.lv_batch_size, shuffle=True, pin_memory= True, + drop_last=True, num_workers=args.meta_workers) + testDataLoader = DataLoader(dataset=testDataset, batch_size=args.lv_batch_size, pin_memory= True, num_workers=args.meta_workers) + + X, p_x = next(iter(trainDataLoader)) + X, p_x = X.to(device), p_x.to(device) + Xhat,z = model(X, p_x) + Xhat.shape, z.shape + assert np.allclose(z[:,-2:].detach().cpu(),p_x.cpu()) # the physics vars p_x always occupy the last 2 coordinates of the latent vector z + + # set up loss + def loss(pred, target, device): + + if args.lv_createStreamFcn: + pred = stream2uv(pred, device) + + loss_dict = {'L1_loss':L1_loss, + 'jacobian_loss':jacobian_loss, + 'L2_relative_loss': L2_relative_loss, + 'MSE':MSE} + config_loss = loss_dict[args.lv_Loss] + L = config_loss(pred, target, args) + Lj = 0 + if args.lv_doJacobian: + Lj = jacobian_loss(pred, target, device) + + return L + Lj + + # set up LR + max_lr = args.lv_LR + opt = torch.optim.Adam(model.parameters(),lr=max_lr) #betas=(.5,.999)) + lr_scheduler = torch.optim.lr_scheduler.ReduceLROnPlateau(opt,patience=args.lv_patience) + + # create a summary writer. + train_writer = SummaryWriter(os.path.join(tensorboard_direc, 'train')) + test_writer = SummaryWriter(os.path.join(tensorboard_direc, 'valid')) + + # resume from checkpoint if available + if checkpoint: + if not isinstance(model, torch.nn.DataParallel): + model.load_state_dict({(k if k[:7]!='module.' else k[7:]):v for k,v in checkpoint['model_state_dict'].items()}) + else: + model.load_state_dict({(k if k[:7]=='module.' else 'module.'+k):v for k,v in checkpoint['model_state_dict'].items()}) + opt.load_state_dict(checkpoint['optimizer_state_dict']) + lr_scheduler.load_state_dict(checkpoint['lr_scheduler_state_dict']) + start_epoch = checkpoint['last_epoch'] + 1 + best = torch.load(model_path.replace('last_','best_')) + bestLoss = best['loss'] + + model.eval() + valLoss, rmse_val = validEpoch(testDataLoader, test_writer, model, loss, rmse, device, 0, tb=False, return_rmse=True) + print("\nvalLoss: {:.4e}".format(valLoss)) + if not checkpoint: + torch.save({ + 'last_epoch': 0, + 'model_state_dict': model.state_dict(), + 'optimizer_state_dict': opt.state_dict(), + 'lr_scheduler_state_dict': lr_scheduler.state_dict(), + 'loss': valLoss + }, model_path.replace('last_','best_')) + test_writer.add_scalar(tag="Loss", scalar_value=valLoss, global_step=0) + test_writer.add_scalar(tag='rmse', scalar_value=rmse_val, global_step=0) + if args.lv_Model=='SVD' and not args.lv_update_SVD: + return valLoss + bestLoss = valLoss + start_epoch = 1 + + print('---------- Started Training ----------') + for epoch in tqdm(range(start_epoch, args.lv_max_epochs+1)): # loop over the dataset multiple times + + if opt.param_groups[0]['lr'] < 5e-8: + print('LR decayed to <5e-8, ending training') + break + + print("--- Epoch {0}/{1} ---".format(epoch, args.lv_max_epochs)) + + model.train() + trainLoss = trainEpoch(trainDataLoader, train_writer, model, opt, loss, + rmse, lr_scheduler, device, epoch) + + print("trainLoss: {:.4e}".format(trainLoss)) + print("LR: {:.4e}".format(opt.param_groups[0]['lr'])) + + model.eval() + valLoss = validEpoch(testDataLoader, test_writer, model, loss, rmse, device, epoch) + print("valLoss: {:.4e}".format(valLoss)) + + lr_scheduler.step(valLoss) + + # checkpoint progress + torch.save({ + 'last_epoch': epoch, + 'model_state_dict': model.state_dict(), + 'optimizer_state_dict': opt.state_dict(), + 'lr_scheduler_state_dict': lr_scheduler.state_dict(), + 'loss': valLoss + }, model_path) + if valLoss < bestLoss: + print("\nBetter valLoss: {:.4e}, Saving models...".format(bestLoss)) + torch.save({ + 'last_epoch': epoch, + 'model_state_dict': model.state_dict(), + 'optimizer_state_dict': opt.state_dict(), + 'lr_scheduler_state_dict': lr_scheduler.state_dict(), + 'loss': valLoss + }, model_path.replace('last_','best_')) + bestLoss = valLoss + + print('---------- Finished Training ----------') + + return bestLoss + + +def trainEpoch(myDataLoader, tensorboard_writer, model, opt, loss, + metric, lr_scheduler, device, tensorboard_recorder_step): + running_loss = 0.0 + running_rmse = 0.0 + for i, sampleBatch in enumerate(myDataLoader, start=1): + + # --- Main Training --- + + # gpu + X, p_x = sampleBatch + X = X.to(device) + p_x = p_x.to(device) + + # zero the parameter gradients + opt.zero_grad() + + X_hat, _ = model(X, p_x) + combined_loss = loss(X_hat,X,device) + combined_loss.backward() + opt.step() + + # loss + running_loss += combined_loss.item() + + # RMSE + r = metric(X_hat, X) + running_rmse += r + + # tensorboard writes + tensorboard_writer.add_scalar(tag="LR", scalar_value=opt.param_groups[0]['lr'], global_step=tensorboard_recorder_step) + tensorboard_writer.add_scalar(tag="Loss", scalar_value=running_loss/len(myDataLoader), global_step=tensorboard_recorder_step) + tensorboard_writer.add_scalar(tag='rmse', scalar_value=running_rmse/len(myDataLoader), global_step=tensorboard_recorder_step) + + return running_loss/len(myDataLoader) + + +def validEpoch(myDataLoader, tensorboard_writer, model, loss, metric, + device, tensorboard_recorder_step, tb=True, return_rmse=False): + avg_running_loss = 0.0 + avg_running_rmse = 0.0 + for _, sampleBatch in enumerate(myDataLoader, start=1): + + # --- Metrics Recording --- + + # gpu + X, p_x = sampleBatch + X = X.to(device) + p_x = p_x.to(device) + + perc = len(X)/len(myDataLoader.dataset) + + # forward, no gradient calculations + with torch.no_grad(): + X_hat, _ = model(X, p_x) + + # loss + combined_loss = loss(X_hat,X,device) + avg_running_loss += perc*(combined_loss.item()) + + # metrics + r = metric(X_hat, X) + avg_running_rmse += perc*r + + if tb: + tensorboard_writer.add_scalar(tag="Loss", scalar_value=avg_running_loss, global_step=tensorboard_recorder_step) + tensorboard_writer.add_scalar(tag='rmse', scalar_value=avg_running_rmse, global_step=tensorboard_recorder_step) + if return_rmse: + return avg_running_loss, avg_running_rmse + + return avg_running_loss diff --git a/deeper_fluids/metric.py b/deeper_fluids/metric.py new file mode 100644 index 0000000..8c8e57e --- /dev/null +++ b/deeper_fluids/metric.py @@ -0,0 +1,166 @@ +from .utils import pkl_load, lock_file_for_MP, get_simLength, get_sims +import numpy as np +import os +import torch +from args import hash_lin_hyperparams, hash_e2e_hyperparams +import pandas as pd +from .LIN import get_folder_paths as lin_get_folder_paths +from .End2End_Finetune import get_folder_paths as e2e_get_folder_paths +from .models import EndToEndSurrogate, get_latent_vectors +from timeit import default_timer as timer + +def create_from_args(args, e2e=False): + if args.meta_data == 'PNNL': + if not e2e: + _, _, iter_folder = lin_get_folder_paths(args) + model_path = os.path.join(iter_folder, "last_lin_model.pth") + else: + _, _, iter_folder = e2e_get_folder_paths(args) + model_path = os.path.join(iter_folder, "last_e2e_model.pth") + + rollout_IA_path = os.path.join(iter_folder,'rollout_IAs') + status_path = os.path.join(args.meta_outputDir, 'experiment_status.csv') + + # get and compare to STAR-CCM IAs if they were provided + if os.path.exists(os.path.join(get_STARCCM_path(args), f'001_interfaceareamonitor.csv')): + starccm_IAs = {} + for sim in range(1,51): + with open(os.path.join(get_STARCCM_path(args), f'{sim:03d}_interfaceareamonitor.csv')) as f: + x = f.readlines() + IA = [float(xi.split(',')[-1]) for xi in x[1:]][::10] + assert len(IA) == 500 + starccm_IAs[sim] = np.array(IA) + # this comes from deeper_fluids/IA.py + rollout_IA_data = pkl_load(rollout_IA_path) + idx = int(args.meta_testSplit*get_sims(args)) + # adding 1 to these inds because that makes the indices correspond to the sim # in the raw data + indices = np.linspace(1,get_sims(args)-2,idx).astype('int') + 1 + rel_error = [] + for i in indices: + rel_error.append(np.abs(rollout_IA_data['test'][i][-1] - starccm_IAs[i][-1]) / starccm_IAs[i][-1]) + rel_error = np.mean(rel_error) + if not e2e: + lock_file_for_MP(status_path, track_experiment_status, args=args, mean_error_final = rel_error) + else: + lock_file_for_MP(status_path, track_experiment_status_e2e, args=args, mean_error_final = rel_error) + + + # compute the time it takes to run a rollout on average + best_elapsed_time_per_sim = lock_file_for_MP(model_path, time_surrogate_simulation, + model_path=model_path, args=args) + if not e2e: + lock_file_for_MP(status_path, track_experiment_status, args=args, + seconds_per_sim = best_elapsed_time_per_sim) + else: + lock_file_for_MP(status_path, track_experiment_status_e2e, args=args, + seconds_per_sim = best_elapsed_time_per_sim) + + else: + return 0 # no other data set up yet, just PNNL + + return 1 + + +def get_STARCCM_path(args): + if args.meta_STARCCM_IA is None: + return "data/PNNL/STARCCM_IA/" + return args.meta_STARCCM_IA + +def track_experiment_status(args=None, mean_error_final=None, + seconds_per_sim=None): + + _, path_to_hyperparams_of_this_config, _ = lin_get_folder_paths(args) + + # have the rollouts been run? + # check the master results file + status_path = os.path.join(args.meta_outputDir, 'experiment_status.csv') + lin_hyperparams = hash_lin_hyperparams(args) + status = pd.read_csv(status_path) + row = status.query("lin_hyperparams==@lin_hyperparams" + ).query("lin_ConfigIter==@args.lin_ConfigIter").index + assert len(row) == 1, 'somehow wrote this experiment to this file more than once' + + if 'STARCCM_final_step_IA_error' not in status.columns: + status['STARCCM_final_step_IA_error'] = None + if 'seconds_per_sim' not in status.columns: + status['seconds_per_sim'] = None + if mean_error_final is not None: + status.at[row[0],'STARCCM_final_step_IA_error'] = mean_error_final + status.to_csv(status_path, index=False) + elif seconds_per_sim is not None: + status.at[row[0],'seconds_per_sim'] = seconds_per_sim + status.to_csv(status_path, index=False) + return 0 + +def track_experiment_status_e2e(args=None, mean_error_final=None, + seconds_per_sim=None): + + _, path_to_hyperparams_of_this_config, _ = e2e_get_folder_paths(args) + + # have the rollouts been run? + # check the master results file + status_path = os.path.join(args.meta_outputDir, 'experiment_status.csv') + e2e_hyperparams = hash_e2e_hyperparams(args) + status = pd.read_csv(status_path) + row = status.query("e2e_hyperparams==@e2e_hyperparams" + ).query("e2e_ConfigIter==@args.e2e_ConfigIter").index + assert len(row) == 1, 'somehow wrote this experiment to this file more than once' + + if 'STARCCM_final_step_IA_error' not in status.columns: + status['STARCCM_final_step_IA_error'] = None + if 'seconds_per_sim' not in status.columns: + status['seconds_per_sim'] = None + if mean_error_final is not None: + status.at[row[0],'STARCCM_final_step_IA_error'] = mean_error_final + status.to_csv(status_path, index=False) + elif seconds_per_sim is not None: + status.at[row[0],'seconds_per_sim'] = seconds_per_sim + status.to_csv(status_path, index=False) + return 0 + +def time_surrogate_simulation(model_path, args): + ''' + adapted from write_out_surrogate_frames() of LIN.py + ''' + + device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') + bs = 4 + + # leave memory at its value from training, + # as it won't affect the frame data when window=simLength-1 + # but will enable the LIN to use its window value from during training + override_args = {'lin_window': get_simLength(args)-1, # ensures that the full rollout is run from step 0 + 'batch_size': bs, 'shuffle': False, 'drop_last': False, + 'end_to_end': True # required to do reconstruction from latents to frames + } + model = EndToEndSurrogate(args, override_args) + assert len(model.trainDataset) == get_sims(args)-int(get_sims(args)*args.meta_testSplit) + assert len(model.testDataset) == int((args.meta_testSplit)*get_sims(args)) + model = model.to(device) + mean, std = 0, 1 + if args.lv_standardize: + mean, std = get_latent_vectors(args, return_mean_std=True) + model.load_from_checkpoint(model_path.replace('last_','best_')) + model.eval() + best_elapsed_time_per_sim = 1e6 + with torch.no_grad(): + for batch in model.trainDataLoader: + assert len(batch[0]) == bs, f'{len(batch[0])} elements found but expected {bs} elements in batch' + start = timer() + rel_error, _, U_y_hat = model.frame_wise_L2_rel_error(batch, (mean, std)) + end = timer() + elapsed_time_per_sim = (end - start)/len(batch[0]) # Time in seconds per simulation + print(f'Training rel error {rel_error}', flush=True) + print(f'Elapsed time per sim was {elapsed_time_per_sim}', flush=True) + if elapsed_time_per_sim None: + super(Transformer, self).__init__() + self.pos_encoder = PositionalEncoding(d_model) + encoder_layer = nn.TransformerEncoderLayer(d_model, nhead, dim_feedforward, dropout, activation) + encoder_norm = nn.LayerNorm(d_model) + self.encoder = nn.TransformerEncoder(encoder_layer, num_encoder_layers, encoder_norm) + self.out = nn.Linear(d_model, d_out) + #self.velocity_encoder = nn.Linear(1, d_velo) + self._reset_parameters() + self.d_model = d_model + self.d_out = d_out + self.nhead = nhead + + def forward(self, src, start #, velocity + , src_mask = None, + src_key_padding_mask = None): + + bs, seq, d_model = src.shape + src = src.transpose(0, 1) # transformer is not batch first + src = self.pos_encoder(src, start=start) + + # Encode velocity and concat to src + ''' + velo = self.velocity_encoder(velocity) # bs, v_dim + bs, v_dim = velo.shape + velo = velo.unsqueeze(0).expand(src.size(0), -1, -1) + src = torch.cat((src, velo), dim=-1) + ''' + + output = self.encoder(src, mask=src_mask, src_key_padding_mask=src_key_padding_mask) + output = output.transpose(0, 1) # transformer is not batch first + output = self.out(output) + return output + + def _reset_parameters(self): + r"""Initiate parameters in the transformer model.""" + for p in self.parameters(): + if p.dim() > 1: + xavier_uniform_(p) + + +class EndToEndSurrogate(torch.nn.Module): + + def __init__(self, args, override_args=None): + super(EndToEndSurrogate, self).__init__() + if override_args is None: + override_args = {} + self.window = args.lin_window if 'lin_window' not in override_args else override_args['lin_window'] + self.memory_len = args.lin_memory if 'memory' not in override_args else override_args['memory'] + self.z_size = args.meta_latent_dimension - 2 # this does not include the size of p + self.p_size = 2 + self.c_size = self.z_size + self.p_size # this does include the size of p, it's equal to args.meta_latent_dimension + if args.lin_Model not in ['LSTM', 'Transformer']: + model_dict = {'MLP': MLP, 'ARC': ARC} + self.LIN = model_dict[args.lin_Model](args) + self.predict_next_w_encodings = self.base_predict_next_w_encodings + elif args.lin_Model == 'LSTM': + self.LIN = LSTM(args) + self.predict_next_w_encodings = self.seq2seq_predict_next_w_encodings + elif args.lin_Model == 'Transformer': + self.LIN = Transformer(d_model=args.meta_latent_dimension, d_out=args.meta_latent_dimension, + nhead = 8, num_encoder_layers = 6, + dim_feedforward=args.meta_latent_dimension, lin_act=args.lin_Act) + self.predict_next_w_encodings = self.seq2seq_predict_next_w_encodings + if 'e2e_LIN_initial_state' in override_args: + best_LIN = torch.load(override_args['e2e_LIN_initial_state']) + self.LIN.load_state_dict({(k if k[:7]!='module.' else k[7:]):v for k,v in best_LIN['LIN_state_dict'].items()}) + assert not args.lin_end_to_end_training, 'you are trying to use e2e finetuning, but e2e training was already used when training the LIN' + if len(args.meta_gpuIDs.split(',')) > 1 and type(self.LIN)!='torch.nn.parallel.data_parallel.DataParallel': + self.LIN = torch.nn.DataParallel(self.LIN) + + self.end_to_end = args.lin_end_to_end_training if 'end_to_end' not in override_args else override_args['end_to_end'] + self.loss_type = self.latent_vec_loss + self.forward = self.forward_LIN + self.args = args + + batch_size = args.lin_batch_size if 'batch_size' not in override_args else override_args['batch_size'] + shuffle = True if 'shuffle' not in override_args else override_args['shuffle'] + drop_last = True if 'drop_last' not in override_args else override_args['drop_last'] + + if override_args.setdefault('build_without_datasets', False): + (_, _, self.preprocess_x, + self.invPreprocess_x, + self.preprocess_p) = get_latent_vectors(args, override_args=override_args) + self.encoder, self.decoder = self.get_lv_model_from_args(args, + user_given_path=override_args['LVM_location']) + self.forward = self.forward_end_to_end + if len(args.meta_gpuIDs.split(',')) > 1: + self.encoder, self.decoder = (torch.nn.DataParallel(self.encoder), + torch.nn.DataParallel(self.decoder)) + return + if self.end_to_end: + self.encoder, self.decoder = self.get_lv_model_from_args(args) + self.loss_type = self.frame_loss + self.forward = self.forward_end_to_end + if len(args.meta_gpuIDs.split(',')) > 1: + self.encoder, self.decoder = torch.nn.DataParallel(self.encoder), torch.nn.DataParallel(self.decoder) + self.trainDataset, self.testDataset = get_PNNL_train_test_data(args, window=self.window, memory=self.memory_len, return_start=True) + _, _, self.preprocess_x, self.invPreprocess_x, self.preprocess_p = get_latent_vectors(args) + else: + self.trainDataset, self.testDataset, _, self.invPreprocess_x, _ = get_latent_vectors(args, override_args=override_args) + self.trainDataLoader = DataLoader(dataset=self.trainDataset, batch_size=batch_size, pin_memory= True, + shuffle=shuffle, drop_last=drop_last, num_workers=args.meta_workers) + self.testDataLoader = DataLoader(dataset=self.testDataset, batch_size=batch_size, pin_memory= True, num_workers=args.meta_workers) + + def load_from_checkpoint(self, checkpoint): + if type(checkpoint)==str: + map_loc = None if torch.cuda.is_available() else torch.device('cpu') + checkpoint = torch.load(checkpoint, map_location = map_loc) + self.LIN.load_state_dict(checkpoint['LIN_state_dict']) + if 'encoder_state_dict' in checkpoint: + self.encoder.load_state_dict(checkpoint['encoder_state_dict']) + self.decoder.load_state_dict(checkpoint['decoder_state_dict']) + + def save_checkpoint(self, checkpoint_path, epoch=None, opt=None, lr_scheduler=None, loss=None): + d = { + 'last_epoch': epoch, + 'LIN_state_dict': self.LIN.state_dict(), + 'optimizer_state_dict': opt.state_dict(), + 'lr_scheduler_state_dict': lr_scheduler.state_dict(), + 'loss': loss + } + if self.end_to_end: + assert ('e2e' in checkpoint_path or + self.args.lin_end_to_end_training), 'you are trying to save the encoder and decoder without using end2end training/finetuning' + lv = { + 'encoder_state_dict': self.encoder.state_dict(), + 'decoder_state_dict': self.decoder.state_dict() + } + d.update(lv) + torch.save(d, checkpoint_path) + + def get_lv_model_from_args(self, args=None, user_given_path=None): + lv_model = get_lv_model(args) + _, _, iter_folder = lv_get_folder_paths(args) + model_path = os.path.join(iter_folder, "best_latent_vector_model.pth") + map_loc = None if torch.cuda.is_available() else torch.device('cpu') + if user_given_path: + checkpoint = torch.load(user_given_path, map_location = map_loc) + else: + checkpoint = torch.load(model_path, map_location = map_loc) + lv_model.load_state_dict({(k if k[:7]!='module.' else k[7:]):v for k,v in + checkpoint['model_state_dict'].items()}) + if hasattr(lv_model, 'generator'): + assert not hasattr(lv_model, 'decoder') + return lv_model.encoder, lv_model.generator + else: + assert hasattr(lv_model, 'decoder') + return lv_model.encoder, lv_model.decoder + + def encode(self, U, p_x): + if self.args.lv_Model != "SVD": + c = self.encoder(U) + c[:, -self.p_size:] = p_x + else: + #since the SVD encoding doesn't have the axes for the p-vector, concat here + c = self.encoder(U) + c = torch.cat((c, p_x), dim=-1) + return c + + def decode(self, encoding): + if self.args.lv_Model != "SVD": + return self.decoder(encoding) + else: + return self.decoder(encoding[...,:-2]) + + def seq2seq_predict_next_w_encodings(self, encoding, p_y, window, start): + predicted_encodings = [] + + seq = encoding.transpose(1,2) # after transpose, seq.shape == [bs, seq_length, latent_dim] + seq = seq.flip(1) # chronologically earliest sequence element is first now (at the 0 index) + if self.args.lin_Model == 'Transformer': + src_mask = generate_square_subsequent_mask(seq.size(1)).to(seq.device) # seq_length + n_heads = 8 + if len(self.args.meta_gpuIDs)>1: + src_mask = src_mask.repeat(len(seq)*n_heads, 1, 1) + # given a batch of encodings, advance each encoding window time steps. + # save the result at each time step + for j in range(window): + # if you want to train on a window length smaller than simLength, you need to restrict seq to prevent attention between + # test vectors that are more than window-length steps apart---i.e., to prevent attention spans not seen during training + memory_to_save = seq[:,1:].clone() # TODO: could try .detach().clone() here to get rid of recursive loop + # use LIN to predict delta in encoding + if self.args.lin_Model == 'Transformer': + seq[:, -1] = self.LIN(src=seq.clone(), start=start, src_mask=src_mask)[:, -1] + seq[:, -1] + elif self.args.lin_Model == 'LSTM': + seq[:, -1] = self.LIN(seq.clone())[:, -1] + seq[:, -1] + else: + assert False, 'only transformer and LSTM have seq2seq input-output-style' + seq[:, -1, -self.p_size:] = p_y[:, j] + # shift seq and add prediction to latest slot + seq[:, :-1] = memory_to_save + start += 1 + predicted_encodings.append(seq[:,-1].clone()) + + #TODO: add option to return all predictions at all timesteps, not just last prediction from each timestep + # (this would require adjusting the loss function too) + + return torch.stack(predicted_encodings) + + def base_predict_next_w_encodings(self, encoding, p_y, window, start=None): + ''' + use the LIN to predict the next w encodings for each encoded U in the batch. + + encoding: latent vectors with shape [batch_size, args.meta_latent_dimension, args.lin_memory] + p_y: the ground-truth physics vars we apply to predictions, has shape [batch_size, window, 2] + window: the number of future timesteps to predict + + this should be a method of the LIN, which will enable different + prediction methods for transformers and ARC-nets + ''' + + predicted_encodings = [] + + # given a batch of encodings, advance each encoding window time steps. + # save the result at each time step + for i in range(window): + memory_to_save = encoding[:,:,0:-1].clone() # TODO: could try .detach().clone() here to get rid of recursive loop + encoding[:,:,0] = self.LIN(encoding.clone()) + encoding[:,:,0] # use LIN to predict delta in encoding + encoding[:,:,1:] = memory_to_save + encoding[:,-self.p_size:,0] = p_y[:, i] + + predicted_encodings.append(encoding[:,:,0].clone()) + + return torch.stack(predicted_encodings) + + def forward_LIN(self, x, p_x=None, p_y=None, window = None, start=None): + ''' + x.shape == [batch_size, c_size (args.meta_latent_dimension), memory_len] (x is the latent vectors) + p_x.shape == [batch_size, 2, memory_len] + p_y.shape == [batch_size, window, 2] + window: # of steps to rollout/simulate + ''' + if window == None: + window = self.window + assert p_y.shape == torch.Size([len(p_y), window, 2]), f'{p_y.shape} is p_y; {window} is window' + assert p_x.shape == torch.Size([len(p_x), 2, self.memory_len]) + assert x.shape == torch.Size([len(x), self.args.meta_latent_dimension, self.memory_len]) + assert (x[:,-self.p_size:] == p_x).all(), (x[:,-self.p_size:], p_x) + + encoding = x + encoding_w = self.predict_next_w_encodings(encoding, p_y, window, start) # returns shape [window, batch_size, args.meta_latent_dimension] + unnormalized_encoding_w = self.invPreprocess_x(encoding_w) + # want to have this agree with targets, which are [batch_size, window_size, args.meta_latent_dimension] + assert unnormalized_encoding_w.shape == torch.Size([window, len(p_y), self.c_size]), unnormalized_encoding_w.shape + # so transpose dimensions 0 and 1 + return encoding_w.transpose(0,1), unnormalized_encoding_w.transpose(0,1) + + def forward_end_to_end(self, x, p_x=None, p_y=None, window = None, start=None): + ''' + x.shape == [batch_size, memory, channels, nx, ny] (x is the frames) + p_x.shape == [batch_size, 2, memory_len] + p_y.shape == [batch_size, window, 2] + window: # of steps to rollout/simulate + + enables end-to-end training. + ''' + U = x + if window == None: + window = self.window + assert p_y.shape == torch.Size([len(p_y), window, 2]), p_y.shape + assert p_x.shape == torch.Size([len(p_x), 2, self.memory_len]), p_x.shape + assert U.shape == torch.Size([len(U), self.memory_len, + 1 if not hasattr(self.args.meta_channel,'__len__') else len(self.args.meta_channel), + self.args.meta_gridSize, get_Ny(self.args)]), (f'{U.shape} is shape of U' + ' expected batch X memory/seq-length X n channels X Nx X Ny' ) + device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') + + # we normalized p if args.lin_normalize was True. + # but we haven't been normalizing p for the AE---we could add this later, TODO. + # i.e., these p are unnormalized when we run encoding = self.encode(U[:,i], p_x[...,i])... + # BUT when we self.preprocess_x(encoding) below, the encodings' p components + # won't match the unnormalized p... + # so we need to apply the preprocessing/normalization for p to the + # p vectors after the encoding is done, so the p vectors and the p components of the encoding + # match... matching is confirmed when the assertion in forward_LIN() passes. + encoding_list = [] + for i in range(self.memory_len): + if not (U[:,i] == 0).all(): # if this memory slot is filled + encoding = self.encode(U[:,i], p_x[...,i]) + # normalize these encodings to enable prediction with the LIN + normalized_encoding_part = self.preprocess_x(encoding) + else: + normalized_encoding_part = torch.zeros(U.shape[0], self.c_size, device=device) + encoding_list.append(normalized_encoding_part[...,None]) + normalized_encodings = torch.cat(encoding_list, dim=-1) + p_x = self.preprocess_p(p_x) + p_y = self.preprocess_p(p_y) + normalized_encoding_w, unnormalized_encoding_w = self.forward_LIN(normalized_encodings, p_x=p_x, p_y=p_y, + window=window, start=start) + U_hat = torch.stack([self.decode(encoding_i) for encoding_i in unnormalized_encoding_w]) + return unnormalized_encoding_w, U_hat + + def loss(self, batch, function=None): + return self.loss_type(batch, function=function) + + def frame_wise_L2_rel_error(self, batch, mean_std): + return self.frame_loss(batch, function=L2_relative_loss, mean_std=mean_std) + + def latent_vec_loss(self, batch, function=None): + if function is None: + function = loss_dict[self.args.lin_Loss] + + x, y, p_x, p_y, start = [*batch] + + encodings_w, unnormalized_encodings_w = self.forward_LIN(x, p_x, p_y, start=start) + target = y + pred = encodings_w + if self.args.lin_train_on_unnormalized: + pred = unnormalized_encodings_w + target = self.trainDataset.invPreprocess_x(target) + + return function(pred, target, args=self.args), rmse(pred, target), pred + + def frame_loss(self, batch, function=None, window=None, mean_std=(0,1)): + if function is None: + function = L2_relative_loss + mean, std = mean_std + assert len(batch[0].shape) >= 4, f'reconstruction loss operates on frames, not elements with shape {batch[0].shape}' + device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') + U_x, U_y, p_x, p_y, start = [v.to(device) for v in batch] + _, U_y_hat = self.forward_end_to_end(U_x, p_x=p_x, p_y=p_y, window = window, start=start) + U_y_hat = U_y_hat*std + mean + U_y = U_y*std + mean + return function(U_y_hat, U_y, args=self.args), rmse(U_y_hat, U_y), U_y_hat diff --git a/deeper_fluids/utils.py b/deeper_fluids/utils.py new file mode 100644 index 0000000..7bacd11 --- /dev/null +++ b/deeper_fluids/utils.py @@ -0,0 +1,514 @@ +from filelock import FileLock, Timeout +from pathlib import Path +import os +import pickle +import numpy as np +import torch +from torch.utils.data import Dataset, DataLoader +from glob import glob +from numpy.linalg import svd + + +def lock_file_for_MP(file_to_lock, update_function, **kwargs_for_update_function): + ''' + this locks a file to prevent others processes from updating it, useful during multiprocessing. + + the idea is to allow multiple processes/machines to run experiments without duplicating + work or having out-of-date information. + ''' + + Path(file_to_lock).touch() + lock_path = file_to_lock + ".lock" + lock = FileLock(lock_path) + try: + with lock.acquire(timeout=5): + result = update_function(**kwargs_for_update_function) + except Timeout: + print("Another instance of this application currently holds the lock.") + return None + + return result + +def get_grid_folder(args): + return os.path.join(args.meta_outputDir, args.meta_data, + "channel_" + str(args.meta_channel), "grid_size_" + str(args.meta_gridSize) + + ('_' + str(get_Ny(args)) if args.meta_Ny_over_Nx is not None else '') ) + +def get_Ny(args): + if args.meta_Ny_over_Nx is None: + return args.meta_gridSize + return int(args.meta_gridSize * float(args.meta_Ny_over_Nx)) + +def get_simLength(args): + if args.meta_simLength is None: + return 500 + return int(args.meta_simLength) + +def get_sims(args): + if args.meta_sims is None: + return 50 + return int(args.meta_sims) + +def zip_equal(*iterables): + # check for length difference + num = None + for i, iterable in enumerate(iterables): + if num is None: + num = len(iterable) + else: + assert len(iterable) == num, f'iterable #{i+1} had length {len(iterable)} instead of {num}' + # zip('ABCD', 'xy') --> Ax By + sentinel = object() + iterators = [iter(it) for it in iterables] + while iterators: + result = [] + for it in iterators: + elem = next(it, sentinel) + if elem is sentinel: + return + result.append(elem) + yield tuple(result) + +def pkl_save(D,fn): + with open(fn,'wb') as fid: + pickle.dump(D,fid) + +def pkl_load(fn): + with open(fn,'rb') as fid: + D = pickle.load(fid) + return D + +class CCSI_2D(Dataset): + def __init__(self, + dataFiles, + simLen = 500, + numToKeep=np.infty, + mean_std=(0,1), + window = None, memory = None, args = None, return_start=False): + ''' + TODO: normalize inlet velocity to be between 0 and 1 + and/or add layer that projects physics vars to feature-map shape + then adds this to deconv feature map in AE? + ''' + self.dataFiles = dataFiles + if numToKeep < len(self.dataFiles): + self.dataFiles = self.dataFiles[:numToKeep] + + self.numToKeep = numToKeep + self.simLen = simLen + self.t = np.linspace(0,1,simLen).astype('float32') + self.mean, self.std = mean_std + self.window = window + self.memory = memory + self.return_start = return_start + + # Get the inlet velocity + with open('configs/inlet_velocities.txt') as fid: + txt = fid.read().splitlines() + inletVelocity = np.array(list(map(float,txt[1:]))).astype('float32') + self.inletMx = np.max(inletVelocity) + self.inletMn = np.min(inletVelocity) + + data = [] + for fn in self.dataFiles: + idx = int(fn.split('/')[-1].replace('.pkl','')) - 1 + D = pkl_load(fn) + if len(D.shape) == 3: #add a channel dimension + D = np.expand_dims(D,1) + data.append((D,inletVelocity[idx])) + + self.data = data + + if self.window: + self.samplable_frames_per_sim = self.simLen-self.window + self.args = args + self.n_channels = 1 if not hasattr(self.args.meta_channel,'__len__') else len(self.args.meta_channel) + assert self.data[0][0].shape == (self.simLen, self.n_channels, self.args.meta_gridSize, + get_Ny(self.args)), self.data[0][0].shape + + def __len__(self): + if self.window is None: + return self._default_len() + else: + return self._len_with_window() + + def _default_len(self): + return self.simLen*len(self.data) + + def _len_with_window(self): + return self.samplable_frames_per_sim * len(self.data) + + def __getitem__(self, idx): + if self.window is None: + return self._default_get(idx) + else: + return self._get_with_window(idx) + + def _default_get(self, idx): + q,r_idx = np.divmod(idx,self.simLen) + X,p = self.data[q] + X = X[r_idx].astype('float32') + p_x = np.hstack([p, self.t[r_idx]]) + X = (X - self.mean) / self.std + return X, p_x + + def _get_with_window(self, idx): + sim_num, inputs_latest_timestep = np.divmod(idx, self.samplable_frames_per_sim) + X, inlet_vel = self.data[sim_num] + X = (X - self.mean) / self.std + X = X.astype('float32') + p = np.vstack([[inlet_vel]*self.simLen, self.t]).T + + x = torch.zeros((self.memory, self.n_channels, self.args.meta_gridSize, get_Ny(self.args))) + p_x = torch.zeros((2, self.memory)) + + for i in range(self.memory): # for each timestep of input memory, + if inputs_latest_timestep - i >= 0: # if the timestep is present in the data (i.e., it's greater than 0) + x[i] = torch.tensor(X[inputs_latest_timestep - i]) # add it to the input at the appropriate memory slot + y = torch.tensor(X[inputs_latest_timestep+1 : inputs_latest_timestep+self.window+1]) + + for i in range(self.memory): # for each timestep of input memory, + if inputs_latest_timestep - i >= 0: # if the timestep is present in the data (i.e., it's greater than 0) + p_x[:, i] = torch.tensor(p[inputs_latest_timestep - i]) # add it to the input at the appropriate memory slot + p_y = torch.tensor(p[inputs_latest_timestep+1 : inputs_latest_timestep+self.window+1]) + + if not self.return_start: + return x, y, p_x, p_y + start = inputs_latest_timestep - self.memory + 1 + return x, y, p_x, p_y, start + + +def get_PNNL_train_test_data(args, numSamplesToKeep=None, window=None, memory=None, return_start=False): + + numSamplesToKeep = np.infty if not numSamplesToKeep else numSamplesToKeep + if args.lv_DEBUG: + numSamplesToKeep = 2 + + grid_folder = get_grid_folder(args) + sims = glob(os.path.join(grid_folder,'[0-9][0-9][0-9].pkl')) + sims = sorted(sims) + numSims = len(sims) + idx = int(args.meta_testSplit*numSims) + testInds = np.linspace(1,numSims-2,idx).astype('int') + trainInds = list(set(np.arange(0,numSims)).difference(set(testInds))) + testSimFiles = [sims[idx] for idx in testInds] + trainSimFiles = [sims[idx] for idx in trainInds] + if args.meta_data == 'PNNL': + assert len(testSimFiles) == int(get_sims(args)*args.meta_testSplit), len(testSimFiles) + assert len(trainSimFiles) == get_sims(args)-int(get_sims(args)*args.meta_testSplit), len(trainSimFiles) + + if args.lv_standardize: + # TODO: modify for 2+ channel data + data = [] + for fn in trainSimFiles: + data.append(pkl_load(fn)) + data = np.array(data) + mean_std = data.mean(), data.std() + else: + mean_std = 0, 1 + trainDataset = CCSI_2D(trainSimFiles, numToKeep=numSamplesToKeep, mean_std = mean_std, + window=window, memory=memory, args=args, return_start=return_start) + testDataset = CCSI_2D(testSimFiles, numToKeep=numSamplesToKeep, mean_std = mean_std, + window=window, memory=memory, args=args, return_start=return_start) + + return trainDataset, testDataset + + +def computeSVD(data, simLen): + # data should of size numFrames x vecLength + # the columns of spatialVecs are the spatial PODs + numSamps = len(data) + data = data.reshape(numSamps,-1) + spatialVecs, S, vh = svd(data.T, full_matrices=False) + return spatialVecs, S + +def get_SVD_vectors(args=None): + ''' + computes the SVD of the PNNL training data if not already done, + returns the U matrix + ''' + processed_folder = get_grid_folder(args) + if not args.lv_standardize: + svdOutFile = os.path.join(processed_folder, "SVD_vectors.pth") + else: + svdOutFile = os.path.join(processed_folder, "SVD_vectors_of_standardized_data.pth") + if os.path.exists(svdOutFile): + print('loading SVD vectors') + D = pkl_load(svdOutFile) + spatialVecs = D['spatialVecs'] + else: + print('computing SVD vectors') + trainDataset, _ = get_PNNL_train_test_data(args) + trainDataLoader = DataLoader(dataset=trainDataset, batch_size=len(trainDataset), num_workers=args.meta_workers) + X, _ = next(iter(trainDataLoader)) + assert X.shape == torch.Size(((get_sims(args)-int(get_sims(args)*args.meta_testSplit))*get_simLength(args), + 1, args.meta_gridSize, get_Ny(args))), ( + f'assumed we had 1 channel and 80% train data but got data with shape {X.shape}') + spatialVecs, S = computeSVD(X, get_simLength(args)) + D = {'spatialVecs':spatialVecs, 'S':S} + pkl_save(D, svdOutFile) + return spatialVecs + + +class CCSI_Latent(Dataset): + def __init__(self, + data, + simLen = 500, + args = None, override_args = None, + numToKeep=np.infty, + train = True, abs_x_mx = None, abs_p_mx = None): + + if not override_args: + override_args = {} + + self.latent_dim = args.meta_latent_dimension + if train: + n_sims = get_sims(args)-int(get_sims(args)*args.meta_testSplit) + else: + n_sims = int(get_sims(args) * args.meta_testSplit) + assert torch.cat(data,dim=0).shape == torch.Size([n_sims*simLen, self.latent_dim]) + self.data = torch.cat(data,dim=0).reshape(n_sims, simLen, -1) + assert self.data.shape[-1] == self.latent_dim, (self.data.shape[-1], self.latent_dim, n_sims, simLen) + self.n_sims = numToKeep if numToKeep= 0: # if the timestep is present in the data (i.e., it's greater than 0) + x[:, i] = X[inputs_latest_timestep - i] # add it to the input at the appropriate memory slot + y = X[inputs_latest_timestep+1 : inputs_latest_timestep+self.w+1] + + for i in range(self.memory): # for each timestep of input memory, + if inputs_latest_timestep - i >= 0: # if the timestep is present in the data (i.e., it's greater than 0) + p_x[:, i] = p[inputs_latest_timestep - i] # add it to the input at the appropriate memory slot + p_y = p[inputs_latest_timestep+1 : inputs_latest_timestep+self.w+1] + + if self.doPreprocess: + x = self.preprocess_x(x) + y = self.preprocess_x(y) + p_x = self.preprocess_p(p_x) + p_y = self.preprocess_p(p_y) + + start = inputs_latest_timestep - self.memory + 1 + return x, y, p_x, p_y, start + +def jacobian(X,device='cpu'): + f1 = X[:,0,:,:] + f2 = X[:,1,:,:] + + df1_dx = f1[:,:,1:] - f1[:,:,:-1] + df1_dx = torch.cat([df1_dx,torch.zeros((f2.shape[0],f2.shape[1],1)).to(device)], axis=2) + + df1_dy = f1[:,1:,:] - f1[:,:-1,:] + df1_dy = torch.cat([df1_dy,torch.zeros((df1_dy.shape[0],1,f1.shape[2])).to(device)], axis=1) + + df2_dx = f2[:,:,1:] - f2[:,:,:-1] + df2_dx = torch.cat([df2_dx,torch.zeros((f2.shape[0],f2.shape[1],1)).to(device)], axis=2) + + df2_dy = f2[:,1:,:] - f2[:,:-1,:] + df2_dy = torch.cat([df2_dy,torch.zeros((df1_dy.shape[0],1,f1.shape[2])).to(device)], axis=1) + + return torch.stack([df1_dx, df1_dy, df2_dx, df2_dy], axis=1) + +# http://farside.ph.utexas.edu/teaching/336L/Fluidhtml/node69.html +# When creating the stream function, the second channel of X is not going to be used. +# It's there so we don't have to change the AE model code. +def stream2uv(X,device='cpu'): + u = X[:,0,1:,:] - X[:,0,:-1,:] + w = torch.unsqueeze(u[:,-1,:],axis=1) + u = torch.cat([u,w],axis=1) + v = X[:,0,:,1:] - X[:,0,:,:-1] + w = torch.unsqueeze(u[:,:,-1],axis=2) + v = torch.cat([v,w],axis=2) + return torch.stack([u,v], axis=1) + +def convertSimToImage(X): + # X = [frames,channels,h,w] + mid = 128 + M = 255 + mx = X.max() + mn = X.min() + X = (X - mn)/(mx - mn) + + #C = np.uint8(M*B) + C = (M*X).type(torch.uint8) + + if C.shape[1] == 2: + out_shape = C.shape + Xrgb = torch.zeros((out_shape[0],3,out_shape[2],out_shape[3])).type(torch.uint8) + filler = mid*torch.ones(C.shape[2:]).type(torch.uint8) + filler = filler.unsqueeze(axis=0) + for idx, frame in enumerate(C): + #Xrgb[idx] = torch.cat([frame[0].unsqueeze(axis=0),filler,frame[1].unsqueeze(axis=0)],axis=0) + Xrgb[idx] = torch.cat([frame,filler],axis=0) + #Xrgb[idx] = torch.cat([filler,frame],axis=0) + else: + Xrgb = C + return Xrgb + +def printNumModelParams(model): + layers_req_grad = 0 + tot_layers = 0 + + params_req_grad = 0 + tot_params = 0 + + for param in model.named_parameters(): + #print(param[0]) + if (param[1].requires_grad): + layers_req_grad += 1 + params_req_grad += param[1].nelement() + tot_layers += 1 + tot_params += param[1].nelement() + print("{0:,} layers require gradients (unfrozen) out of {1:,} layers".format(layers_req_grad, tot_layers)) + print("{0:,} parameters require gradients (unfrozen) out of {1:,} parameters".format(params_req_grad, tot_params)) + +def writeMessage(msg, file_name): + # Write to file. + print(msg) + myFile = open(file_name+".txt", "a") + myFile.write(msg) + myFile.write("\n") + myFile.close() + +# Loss Functions +def rmse(preds, labels, args=None): + d = (preds - labels)**2 + d = d.mean() + try: + r = d.sqrt() + except: + r = np.sqrt(d) + return r + +def MSE(pred, target, args=None): + return torch.nn.MSELoss()(pred, target) + +def L2_relative_vector_loss(pred, target, args=None): + first_frame_axis = 1 + if len(pred.shape) == 3: # there's a simLen/memory axis present (in addition to batch and latent_vector) + first_frame_axis = 2 + assert 1