update espresso example and add MANIFEST.in

ulissigroup · May 15, 2024 · 4907cdb · 4907cdb
1 parent d3bcc47
commit 4907cdb
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Showing 4 changed files with 16 additions and 5 deletions.
diff --git a/.gitignore b/.gitignore
@@ -35,6 +35,14 @@ dist/
 */checkpoints/*
 stored-primes/
 
+#quantum espresso outputs
+**/wandb/**
+*.dat
+*.xml
+*.pwi
+*.pwo
+*.update
+
 # pytest outputs
 .pytest_cache
 

diff --git a/MANIFEST.in b/MANIFEST.in
@@ -1,3 +1,3 @@
-includes finetuna/base_calcs/morse_params/*.csv
-includes finetuna/vasp_wrapper/*
-includes finetuna/ml_potentials/ocp_models/gemnet_t/configs/*
+include finetuna/base_calcs/morse_params/*.csv
+include finetuna/vasp_wrapper/*
+include finetuna/ml_potentials/ocp_models/gemnet_t/configs/*
diff --git a/examples/quantum_espresso/qe_gpu_online_al_example.py b/examples/quantum_espresso/qe_gpu_online_al_example.py
@@ -115,6 +115,9 @@
                 "query_every_n_steps": 100,
                 "num_initial_points": 1,
                 "fmax_verify_threshold": 0.03,
+                "wandb_init": {
+                    "wandb_log": True,
+                },
             },
             parent_dataset=[],
             ml_potential=ml_potential,

diff --git a/finetuna/run_al.py b/finetuna/run_al.py
@@ -126,14 +126,14 @@ def active_learning(config):
                 key: f"{key}.UPF"
                 for key, value in initial_traj[0].symbols.formula._count.items()
             },
-            "tstress": True,
+            "tstress": False,
             "tprnfor": True,
             "kpts": kpts,
             "input_data": {
                 "control": {
                     "verbosity": "high",
                     "calculation": "scf",
-                    "disk_io": "nowf",
+                    "disk_io": "medium",
                 },
                 "system": {
                     "input_dft": "PBE",