From 21c89ebecacf2e6c6bd0b280b2b8add32b0a6d6e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Rapha=C3=ABl=20Robidas?= Date: Sun, 8 Oct 2023 11:42:40 -0400 Subject: [PATCH] Fixing CI --- .github/workflows/CI.yml | 5 ++--- frontend/environment_variables.py | 1 + frontend/tasks.py | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 482af56a..b62fff6e 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -57,9 +57,7 @@ jobs: dos2unix scripts/* mkdir -p scratch/keys mkdir -p scratch/scr - mkdir -p /binaries/xtb - cp bin/* /binaries/xtb/ - python scripts/extract_xtb.py + tar xvfj bin/Multiwfn.tar.bz2 -C bin PGPASSWORD=postgres createdb -h localhost -p 5432 -U calcus test_calcus - name: Run tests run: | @@ -83,6 +81,7 @@ jobs: GCP_SERVICE_ACCOUNT_EMAIL: github@calcus.cloud COMPUTE_SMALL_HOST_URL: localhost:8000 ACTION_HOST_URL: localhost:8000 + MULTIWFN_DIR: ${{ github.workspace}}/bin trigger_cloud_build: needs: build if: github.ref == 'refs/heads/develop' && github.event_name == 'push' diff --git a/frontend/environment_variables.py b/frontend/environment_variables.py index 9de19dab..35f7e5bb 100644 --- a/frontend/environment_variables.py +++ b/frontend/environment_variables.py @@ -58,3 +58,4 @@ MEM = int(PAL) * STACKSIZE EBROOTORCA = os.environ.get("EBROOTORCA", "") +MULTIWFN_DIR = os.environ.get("MULTIWFN_DIR", "/binaries/xtb/") diff --git a/frontend/tasks.py b/frontend/tasks.py index 3b563d9c..b17a50cd 100644 --- a/frontend/tasks.py +++ b/frontend/tasks.py @@ -2627,7 +2627,7 @@ def get_cube_from_molden(molden, orb_num): with open("/dev/null", "w") as stream, open(os.path.join(d, "command")) as f: p = subprocess.Popen( - shlex.split(f"/binaries/xtb/Multiwfn in.molden"), + shlex.split(f"{MULTIWFN_DIR}/Multiwfn in.molden"), cwd=d, stdin=f, stdout=stream,