From b689b06576dcd30117fa2694c76421cd42d2075a Mon Sep 17 00:00:00 2001 From: Matt Thompson Date: Wed, 6 Dec 2023 10:25:51 -0600 Subject: [PATCH] Revert some of #195 (#247) --- .git-blame-ignore-revs | 3 +++ .github/workflows/CI.yml | 5 ++--- .github/workflows/Lint.yaml | 3 +-- .gitignore | 5 ++++- docs/conf.py | 4 ++++ docs/installation.md | 2 ++ 6 files changed, 16 insertions(+), 6 deletions(-) create mode 100644 .git-blame-ignore-revs diff --git a/.git-blame-ignore-revs b/.git-blame-ignore-revs new file mode 100644 index 00000000..f02d6ff4 --- /dev/null +++ b/.git-blame-ignore-revs @@ -0,0 +1,3 @@ +# Black 23 +94875c5bb13a5734b720f99b181e0d6b8639ba39 +9c9f44942e6d6164e4a014491134937b36299d1e diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 4dbf9a11..fc3903ca 100644 --- a/.github/workflows/CI.yml +++ b/.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 @@ -59,8 +59,7 @@ jobs: SECRET_OE_LICENSE: ${{ secrets.OE_LICENSE }} - name: Install Package - run: | - python setup.py develop --no-deps + run: python -m pip install . - name: Conda Environment Information run: | diff --git a/.github/workflows/Lint.yaml b/.github/workflows/Lint.yaml index 08b2ddf1..6511fdeb 100644 --- a/.github/workflows/Lint.yaml +++ b/.github/workflows/Lint.yaml @@ -21,8 +21,7 @@ jobs: with: python-version: '3.8' - name: Install the package - run: | - python setup.py develop --no-deps + run: python -m pip install . - name: Install isort / black run: | diff --git a/.gitignore b/.gitignore index 02c8b733..a8b38d6d 100644 --- a/.gitignore +++ b/.gitignore @@ -103,4 +103,7 @@ ENV/ .mypy_cache/ # PyCharm -.idea \ No newline at end of file +.idea + +# macOS +.DS_Store diff --git a/docs/conf.py b/docs/conf.py index a11b7d94..872e6c41 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -105,6 +105,10 @@ "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/", None, ), + "openff.docs": ( + "https://docs.openforcefield.org/en/latest/", + None, + ), } # Set up mathjax. diff --git a/docs/installation.md b/docs/installation.md index 65ce54f7..f672cfd1 100644 --- a/docs/installation.md +++ b/docs/installation.md @@ -8,6 +8,8 @@ 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: