From 2e3ff112fe6a58be64a67057c0c01033d77e8cb7 Mon Sep 17 00:00:00 2001 From: iantbeck Date: Thu, 15 Aug 2024 13:09:20 -0400 Subject: [PATCH 1/8] fixing dependencies --- docs/requirements.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/requirements.yml b/docs/requirements.yml index f32fdbb..0846dcd 100644 --- a/docs/requirements.yml +++ b/docs/requirements.yml @@ -22,7 +22,7 @@ dependencies: - pandas >=0.24 - hyperopt >=0.1.1 - cclib >=1.6 - - torch >=1.0.1 + - pytorch >=1.0.1 - joblib >=1.3.0 - qcelemental >=0.27.1 - qcengine >=0.26.0 \ No newline at end of file From ec2592455c708b5d0104eb985d07ac52687a3dca Mon Sep 17 00:00:00 2001 From: iantbeck Date: Thu, 15 Aug 2024 13:20:55 -0400 Subject: [PATCH 2/8] docs fixing --- docs/{source => }/index.rst | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename docs/{source => }/index.rst (100%) diff --git a/docs/source/index.rst b/docs/index.rst similarity index 100% rename from docs/source/index.rst rename to docs/index.rst From cd08a8d2c4e7a6de84e4d1f4bc134eadc73169e6 Mon Sep 17 00:00:00 2001 From: iantbeck Date: Thu, 15 Aug 2024 13:28:44 -0400 Subject: [PATCH 3/8] docs fixing --- docs/{ => source}/index.rst | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename docs/{ => source}/index.rst (100%) diff --git a/docs/index.rst b/docs/source/index.rst similarity index 100% rename from docs/index.rst rename to docs/source/index.rst From 568cd40e6fa55121615cc959ea8f812b6a48df94 Mon Sep 17 00:00:00 2001 From: Ian Beck <100440582+iantbeck@users.noreply.github.com> Date: Thu, 15 Aug 2024 13:30:28 -0400 Subject: [PATCH 4/8] Create jekyll-gh-pages.yml --- .github/workflows/jekyll-gh-pages.yml | 51 +++++++++++++++++++++++++++ 1 file changed, 51 insertions(+) create mode 100644 .github/workflows/jekyll-gh-pages.yml diff --git a/.github/workflows/jekyll-gh-pages.yml b/.github/workflows/jekyll-gh-pages.yml new file mode 100644 index 0000000..4bce517 --- /dev/null +++ b/.github/workflows/jekyll-gh-pages.yml @@ -0,0 +1,51 @@ +# Sample workflow for building and deploying a Jekyll site to GitHub Pages +name: Deploy Jekyll with GitHub Pages dependencies preinstalled + +on: + # Runs on pushes targeting the default branch + push: + branches: ["master"] + + # Allows you to run this workflow manually from the Actions tab + workflow_dispatch: + +# Sets permissions of the GITHUB_TOKEN to allow deployment to GitHub Pages +permissions: + contents: read + pages: write + id-token: write + +# Allow only one concurrent deployment, skipping runs queued between the run in-progress and latest queued. +# However, do NOT cancel in-progress runs as we want to allow these production deployments to complete. +concurrency: + group: "pages" + cancel-in-progress: false + +jobs: + # Build job + build: + runs-on: ubuntu-latest + steps: + - name: Checkout + uses: actions/checkout@v4 + - name: Setup Pages + uses: actions/configure-pages@v5 + - name: Build with Jekyll + uses: actions/jekyll-build-pages@v1 + with: + source: ./source/ + destination: ./_site + - name: Upload artifact + uses: actions/upload-pages-artifact@v3 + + # Deployment job + deploy: + environment: + name: github-pages + url: ${{ steps.deployment.outputs.page_url }} + runs-on: ubuntu-latest + needs: build + steps: + - name: Deploy to GitHub Pages + id: deployment + uses: actions/deploy-pages@v4 From 0e631a2fdf287dbce6058723515cb29833a83593 Mon Sep 17 00:00:00 2001 From: iantbeck Date: Thu, 15 Aug 2024 13:37:30 -0400 Subject: [PATCH 5/8] docs fixing --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 7abbc10..afc34a7 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -17,7 +17,7 @@ dependencies = [ "pandas>=2.0", "hyperopt>=0.1.1", "cclib>=1.6", - "torch>=1.0.1", + "pytorch>=1.0.1", "joblib>=1.3.0", "qcelemental>=0.27.1", "qcengine>=0.26.0", From 0dcd9fa121b1ff26eaf119188c882939579ffca5 Mon Sep 17 00:00:00 2001 From: iantbeck Date: Thu, 15 Aug 2024 13:40:42 -0400 Subject: [PATCH 6/8] delete github custom action --- .github/workflows/jekyll-gh-pages.yml | 51 --------------------------- 1 file changed, 51 deletions(-) delete mode 100644 .github/workflows/jekyll-gh-pages.yml diff --git a/.github/workflows/jekyll-gh-pages.yml b/.github/workflows/jekyll-gh-pages.yml deleted file mode 100644 index 4bce517..0000000 --- a/.github/workflows/jekyll-gh-pages.yml +++ /dev/null @@ -1,51 +0,0 @@ -# Sample workflow for building and deploying a Jekyll site to GitHub Pages -name: Deploy Jekyll with GitHub Pages dependencies preinstalled - -on: - # Runs on pushes targeting the default branch - push: - branches: ["master"] - - # Allows you to run this workflow manually from the Actions tab - workflow_dispatch: - -# Sets permissions of the GITHUB_TOKEN to allow deployment to GitHub Pages -permissions: - contents: read - pages: write - id-token: write - -# Allow only one concurrent deployment, skipping runs queued between the run in-progress and latest queued. -# However, do NOT cancel in-progress runs as we want to allow these production deployments to complete. -concurrency: - group: "pages" - cancel-in-progress: false - -jobs: - # Build job - build: - runs-on: ubuntu-latest - steps: - - name: Checkout - uses: actions/checkout@v4 - - name: Setup Pages - uses: actions/configure-pages@v5 - - name: Build with Jekyll - uses: actions/jekyll-build-pages@v1 - with: - source: ./source/ - destination: ./_site - - name: Upload artifact - uses: actions/upload-pages-artifact@v3 - - # Deployment job - deploy: - environment: - name: github-pages - url: ${{ steps.deployment.outputs.page_url }} - runs-on: ubuntu-latest - needs: build - steps: - - name: Deploy to GitHub Pages - id: deployment - uses: actions/deploy-pages@v4 From 2908399c388b6d1328ed387bf0005ea5a49b79ab Mon Sep 17 00:00:00 2001 From: iantbeck Date: Thu, 15 Aug 2024 13:46:04 -0400 Subject: [PATCH 7/8] CI fixes --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index afc34a7..7abbc10 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -17,7 +17,7 @@ dependencies = [ "pandas>=2.0", "hyperopt>=0.1.1", "cclib>=1.6", - "pytorch>=1.0.1", + "torch>=1.0.1", "joblib>=1.3.0", "qcelemental>=0.27.1", "qcengine>=0.26.0", From ca30b52b13f6e688fb8e07043eeeac3cebddf739 Mon Sep 17 00:00:00 2001 From: iantbeck Date: Thu, 15 Aug 2024 14:24:40 -0400 Subject: [PATCH 8/8] migrated docs build to its own workflow --- .github/workflows/continuous_integration.yml | 15 +----- .github/workflows/docs.yml | 48 ++++++++++++++++++++ 2 files changed, 49 insertions(+), 14 deletions(-) create mode 100644 .github/workflows/docs.yml diff --git a/.github/workflows/continuous_integration.yml b/.github/workflows/continuous_integration.yml index 1529d1d..8d74da6 100644 --- a/.github/workflows/continuous_integration.yml +++ b/.github/workflows/continuous_integration.yml @@ -74,17 +74,4 @@ jobs: - name: Environment Information run: | mamba info - mamba list --show-channel-urls - - - name: Build Documentation - run: | - python -m pip install . --no-deps - cd docs - make html - - - name: GitHub Pages Deploy - uses: JamesIves/github-pages-deploy-action@4.1.1 - if: github.event_name == 'push' && github.repository == 'CCQC/PES-Learn' && ( startsWith( github.ref, 'refs/tags/' ) || github.ref == 'refs/heads/master' ) - with: - branch: gh-pages - folder: docs/build/html \ No newline at end of file + mamba list --show-channel-urls \ No newline at end of file diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml new file mode 100644 index 0000000..4315282 --- /dev/null +++ b/.github/workflows/docs.yml @@ -0,0 +1,48 @@ +name: Documentation + +on: + push: + branches: + - master + pull_request: + branches: + - master + +jobs: + # Build job + build: + defaults: + run: + shell: bash -el {0} + runs-on: ubuntu-latest + steps: + - name: Checkout + uses: actions/checkout@v3 + + - name: Create Environment + uses: conda-incubator/setup-miniconda@v2 + with: + activate-environment: docs-env + environment-file: docs/requirements.yml + python-version: ${{ matrix.cfg.python-version }} + miniforge-variant: Mambaforge + use-mamba: true + add-pip-as-python-dependency: true + channels: conda-forge + + - name: Conda Environment + run: | + mamba info + mamba list + + - name: Build Documentation + run: | + cd docs + make html + + - name: GitHub Pages Deploy + uses: JamesIves/github-pages-deploy-action@v4.4.3 + if: github.event_name == 'push' && github.repository == 'CCQC/PES-Learn' && ( startsWith( github.ref, 'refs/tags/' ) || github.ref == 'refs/heads/master' ) + with: + branch: gh-pages + folder: docs/build/html \ No newline at end of file