scale slack in walltime with length of trajectory

molmod · Oct 24, 2023 · 358cea5 · 358cea5
1 parent 0675221
commit 358cea5
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Showing 2 changed files with 4 additions and 2 deletions.
diff --git a/.github/workflows/run_pytest.yaml b/.github/workflows/run_pytest.yaml
@@ -20,6 +20,7 @@ jobs:
             openmm-plumed
             py-plumed
             cp2k
+            spglib=2.0.*
             nwchem
             pip
             pytorch=1.13.1
@@ -42,5 +43,6 @@ jobs:
           cd ${{ runner.temp }} && git clone https://github.com/molmod/psiflow
           cd psiflow
           which cp2k.psmp
+          export WANDB_API_KEY=${{ secrets.WANDB_API_KEY }}
           pytest --skip-gpu --psiflow-config=.github/workflows/threadpool.py
         shell: micromamba-shell {0}
diff --git a/psiflow/walkers/dynamic.py b/psiflow/walkers/dynamic.py
@@ -54,7 +54,7 @@ def molecular_dynamics_yaff(
         command_unbuffer,
         command_printenv,
         command_write,
-        "timeout -s 15 {}s".format(walltime - 2),
+        "timeout -s 15 {}s".format(int(walltime - 5 - 0.01 * walltime)),
         "psiflow-md-yaff",
         "--device {}".format(device),
         "--ncores {}".format(ncores),
@@ -137,7 +137,7 @@ def molecular_dynamics_openmm(
         command_unbuffer,
         command_printenv,
         command_write,
-        "timeout -s 15 {}s".format(walltime - 2),
+        "timeout -s 15 {}s".format(int(walltime - 5 - 0.01 * walltime)),
         "psiflow-md-openmm",
         "--device {}".format(device),
         "--ncores {}".format(ncores),