Update Docker image to allow for basis set to be updated

.github/workflows/prod-envs-docker.yml

@@ -17,8 +17,9 @@ jobs:
           #- qcarchive-worker-openff-ani
           #- qcarchive-worker-openff-openmm
           #- qcarchive-worker-openff-psi4
-          #- qcarchive-worker-openff-psi4-ddx
-          - qcarchive-worker-openff-xtb
+          - qcarchive-worker-openff-psi4-ddx
+          #- qcarchive-worker-openff-xtb
+          - qcarchive-worker-openff-psi4-basis-set-update
     steps:
       - name: Checkout code
         uses: nschloe/action-cached-lfs-checkout@v1

devtools/docker/qcarchive-worker-openff/Dockerfile

@@ -2,14 +2,24 @@ FROM condaforge/miniforge3
 
 SHELL ["/bin/bash", "-c"]
 
-RUN mamba env create -n qcfractal -f https://raw.githubusercontent.com/openforcefield/qca-dataset-submission/master/devtools/prod-envs/${ENV_NAME}.yaml
+ADD https://raw.githubusercontent.com/openforcefield/qca-dataset-submission/update_docker/devtools/prod-envs/${ENV_NAME}.yaml /tmp/env.yaml
+RUN echo ${ENV_NAME}
+RUN mamba env create -n qcfractal -f /tmp/env.yaml && \
+    if [[ "${ENV_NAME}" =~ "basis-set-update" ]]; then \
+        echo "!!!!!!!!!!!!\n!!! Modifying Basis Set!!!\n!!!!!!!!!!!!!!!" && \
+        mamba run -n qcfractal python -c "import basis_set_exchange as bse, os; \
+            conda_prefix = os.environ.get('CONDA_PREFIX', '/opt/conda/envs/qcfractal'); \
+            path = os.path.join(conda_prefix, 'share', 'psi4', 'basis', 'aug-cc-pvtz-dk.gbs'); \
+            data = bse.get_basis('aug-cc-pVTZ-dk', fmt='psi4', header=True, optimize_general=True); \
+            open(path, 'w').write(data)"; \
+    fi
 
 RUN groupadd -g 999 qcfractal && \
     useradd -m -r -u 999 -g qcfractal qcfractal
 
 USER qcfractal
 
-ENV PATH /opt/conda/bin:$PATH
+ENV PATH=/opt/conda/bin:$PATH
 RUN echo "source activate qcfractal" > ~/.bashrc
 
-ENTRYPOINT /bin/bash -c "source activate qcfractal && qcfractal-compute-manager --config /etc/qcfractal-manager/manager.yaml --verbose"
+ENTRYPOINT /bin/bash -c "source activate qcfractal && qcfractal-compute-manager --config /etc/qcfractal-manager/manager.yaml --verbose"

devtools/prod-envs/qcarchive-worker-openff-psi4-basis-set-update.yaml

@@ -0,0 +1,24 @@
+name: qcarchive-worker-openff-psi4
+channels:
+  - conda-forge/label/libint_dev
+  - conda-forge
+dependencies:
+  - python =3.10
+  - pip
+  - qcfractalcompute>=0.60
+  - qcengine
+  - qcelemental
+
+  # QM calculations
+  - psi4
+  - pyddx 
+  - dftd3-python
+  - gcp-correction
+  - scipy
+  - dftd4-python
+
+  # procedures
+  - geometric
+
+  - pip:
+    - basis_set_exchange

devtools/prod-envs/qcarchive-worker-openff-psi4-ddx.yaml

@@ -5,7 +5,7 @@ channels:
 dependencies:
   - python =3.10
   - pip
-  - qcfractalcompute
+  - qcfractalcompute>=0.60
   - qcengine
   - qcelemental
 
@@ -15,6 +15,7 @@ dependencies:
   - dftd3-python
   - gcp-correction
   - scipy
+  - dftd4-python
 
   # procedures
   - geometric