From 358cea5ff0a5eef602ed14cb6fb36bb2edc8ccf7 Mon Sep 17 00:00:00 2001
From: svdenhau <svdenhau@gmail.com>
Date: Tue, 24 Oct 2023 17:09:37 +0200
Subject: [PATCH] scale slack in walltime with length of trajectory

---
 .github/workflows/run_pytest.yaml | 2 ++
 psiflow/walkers/dynamic.py        | 4 ++--
 2 files changed, 4 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/run_pytest.yaml b/.github/workflows/run_pytest.yaml
index 634d535..e548a3e 100644
--- 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
index e32dc64..6aeaecf 100644
--- 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),