Changes to openff-qcsubmit to use next QCFractal

.github/workflows/CI.yml

@@ -24,7 +24,7 @@ jobs:
       fail-fast: false
       matrix:
         python-version:
-          - "3.9"
+          - 3.9
         cfg:
           - os: ubuntu-latest
             conda-env: basic
@@ -60,7 +60,7 @@ jobs:
 
       - name: Install Package
         run: |
-          python -m pip install .
+          python setup.py develop --no-deps
 
       - name: Conda Environment Information
         run: |

.github/workflows/Lint.yaml

@@ -0,0 +1,37 @@
+name: lint
+
+on:
+  push:
+    branches:
+      - "main"
+  pull_request:
+    branches:
+      - "main"
+
+jobs:
+
+  build:
+
+    runs-on: ubuntu-latest
+
+    steps:
+
+      - uses: actions/checkout@v2
+      - uses: actions/setup-python@v2.2.2
+        with:
+          python-version: '3.8'
+      - name: Install the package
+        run: |
+          python setup.py develop --no-deps
+
+      - name: Install isort / black
+        run: |
+          pip install isort black
+
+      - name: Run isort
+        run: |
+          isort --recursive --check-only openff
+
+      - name: Run black
+        run: |
+          black openff --check

.gitignore

@@ -103,7 +103,4 @@ ENV/
 .mypy_cache/
 
 # PyCharm
-.idea
-
-# macOS
-.DS_Store
+.idea

.pre-commit-config.yaml

@@ -20,4 +20,4 @@ repos:
   rev: 6.1.0
   hooks:
   - id: flake8
-    files: ^openff
+    files: ^openff

devtools/conda-envs/basic.yaml

@@ -19,23 +19,28 @@ dependencies:
 
   - qcengine >=0.25
   - qcelemental >=0.25.1
-  - qcfractal>=0.15.7
+  - qcfractal>0.49
+  - qcarchivetesting>0.49
+  - qcportal>=0.49
+
+  - postgresql
 
   - openeye-toolkits
 
   ### Core dependencies.
 
   # openmmforcefields brings in the full toolkit; if that is ever re-packaged
   # this should be changed to openff-toolkit-base
+
   - openff-toolkit >= 0.14.0
   - openff-units >=0.2.1
   - pydantic =1
   - pyyaml
-  - qcportal>=0.15.7, <0.50.0a0
   - torsiondrive
   - basis_set_exchange
   - typing-extensions
   - h5py>=3.6.0
+  - psycopg2        # for qcfractal to pip-install without issue
 
   # Optional
   - openmmforcefields

devtools/conda-envs/psi4.yaml

@@ -2,8 +2,8 @@ name: qcsubmit-test-psi4
 
 channels:
   - conda-forge
-  - conda-forge/label/libint_dev  # needed for psi4/libint2
   - openeye
+  - conda-forge/label/libint_dev # for psi4 1.8
 
 dependencies:
 
@@ -19,8 +19,9 @@ dependencies:
 
   - qcengine >=0.25
   - qcelemental >=0.25.1
-  - qcfractal >=0.15.7
-  - qcfractal-core >=0.15.7
+  - qcfractal>0.49
+  - qcarchivetesting>0.49
+  - qcportal>=0.49
 
   - openeye-toolkits
 
@@ -33,7 +34,6 @@ dependencies:
   - rdkit
   - pydantic =1
   - pyyaml
-  - qcportal>=0.15.7, <0.50.0a0
   - torsiondrive
   - basis_set_exchange
   - typing-extensions
@@ -43,3 +43,7 @@ dependencies:
   - openmmforcefields >=0.9.0
   - openff-fragmenter-base >=0.2.0
   - openmm
+
+  - pint=0.21
+  - openff-units=0.2.1
+  - postgresql

docs/conf.py

@@ -52,7 +52,7 @@
 
 master_doc = "index"
 
-language = "en"
+language = 'en'
 
 exclude_patterns = ["_build", "Thumbs.db", ".DS_Store"]
 
@@ -105,10 +105,6 @@
         "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/",
         None,
     ),
-    "openff.docs": (
-        "https://docs.openforcefield.org/en/latest/",
-        None,
-    ),
 }
 
 # Set up mathjax.

docs/installation.md

@@ -8,8 +8,6 @@ The recommended way to install QCSubmit is via the `conda` package manger:
 conda install -c conda-forge openff-qcsubmit
 ```
 
-If you do not have Conda installed, see the [OpenFF installation guide](openff.docs:install)
-
 ### Optional dependencies
 
 If you have access to the OpenEye toolkits (namely `oechem`, `oequacpac`, `oeomega` and `oedepict`), we recommend installing these also as these can speed up various operations performed by this framework significantly: