From 169183e4be04f50fac8ebfbbd24ae2739676bc00 Mon Sep 17 00:00:00 2001 From: dulinhan Date: Wed, 10 Apr 2024 10:15:36 -0400 Subject: [PATCH 1/3] Modify the post_fp_cp2k function to generate multisystem data. Allows to run different system at one single iteration model_devi step. --- dpgen/generator/run.py | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py index 6d9f1c4e4..4ecd46fe4 100644 --- a/dpgen/generator/run.py +++ b/dpgen/generator/run.py @@ -4437,14 +4437,15 @@ def post_fp_cp2k(iter_index, jdata, rfailed=None): sys_output = glob.glob(os.path.join(work_path, "task.%s.*/output" % ss)) sys_output.sort() tcount += len(sys_output) - all_sys = None + all_sys = dpdata.MultiSystems(type_map=jdata["type_map"]) for oo in sys_output: _sys = dpdata.LabeledSystem(oo, fmt="cp2k/output") # _sys.check_type_map(type_map = jdata['type_map']) - if all_sys is None: - all_sys = _sys - else: - all_sys.append(_sys) + # if all_sys is None: + # all_sys = _sys + # else: + # all_sys.append(_sys) + all_sys.append(_sys) icount += len(all_sys) if (all_sys is not None) and (len(all_sys) > 0): From c06a35fb9988d0407f05dc768048feae190f955a Mon Sep 17 00:00:00 2001 From: dulinhan Date: Tue, 28 May 2024 11:50:26 -0400 Subject: [PATCH 2/3] Increase the robustness of cp2k post fp (when scf not converged occurs) --- dpgen/generator/run.py | 16 +++++++++------- 1 file changed, 9 insertions(+), 7 deletions(-) diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py index 4ecd46fe4..bc8d21ebe 100644 --- a/dpgen/generator/run.py +++ b/dpgen/generator/run.py @@ -4437,17 +4437,19 @@ def post_fp_cp2k(iter_index, jdata, rfailed=None): sys_output = glob.glob(os.path.join(work_path, "task.%s.*/output" % ss)) sys_output.sort() tcount += len(sys_output) + log_file_path = os.path.join(work_path, f"{ss}.fp-fail.log") all_sys = dpdata.MultiSystems(type_map=jdata["type_map"]) for oo in sys_output: - _sys = dpdata.LabeledSystem(oo, fmt="cp2k/output") - # _sys.check_type_map(type_map = jdata['type_map']) - # if all_sys is None: - # all_sys = _sys - # else: - # all_sys.append(_sys) + with open(oo, 'r') as file: + content = file.read() + if 'SCF run NOT converged' in content: + with open(log_file_path, 'a') as log_file: + log_file.write(f"Skipping file {oo} due to SCF run NOT converged\n") + continue + _sys = dpdata.LabeledSystem(oo, fmt="cp2kdata/e_f", type_map=jdata["type_map"]) all_sys.append(_sys) + icount += 1 - icount += len(all_sys) if (all_sys is not None) and (len(all_sys) > 0): sys_data_path = os.path.join(work_path, "data.%s" % ss) all_sys.to_deepmd_raw(sys_data_path) From 4214d778ca7006f3dc0fa54664bc7ae175bec06a Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 7 Jun 2024 15:00:40 +0000 Subject: [PATCH 3/3] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- dpgen/generator/run.py | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py index 0c0a43952..5887ddea5 100644 --- a/dpgen/generator/run.py +++ b/dpgen/generator/run.py @@ -4472,13 +4472,15 @@ def post_fp_cp2k(iter_index, jdata, rfailed=None): log_file_path = os.path.join(work_path, f"{ss}.fp-fail.log") all_sys = dpdata.MultiSystems(type_map=jdata["type_map"]) for oo in sys_output: - with open(oo, 'r') as file: + with open(oo) as file: content = file.read() - if 'SCF run NOT converged' in content: - with open(log_file_path, 'a') as log_file: + if "SCF run NOT converged" in content: + with open(log_file_path, "a") as log_file: log_file.write(f"Skipping file {oo} due to SCF run NOT converged\n") continue - _sys = dpdata.LabeledSystem(oo, fmt="cp2kdata/e_f", type_map=jdata["type_map"]) + _sys = dpdata.LabeledSystem( + oo, fmt="cp2kdata/e_f", type_map=jdata["type_map"] + ) all_sys.append(_sys) icount += 1