Fixing CI

.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: [email protected]
         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'

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/")

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,