From 06f767785abbb93785f01fda909c831fc639ab60 Mon Sep 17 00:00:00 2001 From: lunamorrow Date: Wed, 9 Oct 2024 05:35:46 +1000 Subject: [PATCH 1/3] Sorting requirements files so ReadTheDocs can build openbabel with conda instead of pip --- docs/requirements.yaml | 21 +++++++++++++++------ readthedocs.yaml | 8 ++++---- 2 files changed, 19 insertions(+), 10 deletions(-) diff --git a/docs/requirements.yaml b/docs/requirements.yaml index 2ef2f2d..5c79236 100644 --- a/docs/requirements.yaml +++ b/docs/requirements.yaml @@ -1,13 +1,22 @@ name: mda_openbabel_converter-docs channels: - - conda-forge - + - defaults dependencies: - # Base depends + # Base depends - python - pip - - mdanalysis-sphinx-theme >=1.0.1 - # Pip-only installs - #- pip: + + # MDAnalysis + - MDAnalysis + - MDAnalysisTests + + # OpenBabel + - openbabel + + # Testing + - pytest + - pytest-cov + - pytest-xdist + - codecov diff --git a/readthedocs.yaml b/readthedocs.yaml index cab6477..602df96 100644 --- a/readthedocs.yaml +++ b/readthedocs.yaml @@ -7,10 +7,10 @@ build: tools: python: "mambaforge-4.10" +conda: + environment: docs/requirements.yaml + python: install: - method: pip - path: . - -conda: - environment: docs/requirements.yaml + path: . \ No newline at end of file From 38f0dd83ae2763fa33d9caf92989483e00aea909 Mon Sep 17 00:00:00 2001 From: lunamorrow Date: Wed, 9 Oct 2024 14:50:04 +1000 Subject: [PATCH 2/3] Fixing --- docs/requirements.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/requirements.yaml b/docs/requirements.yaml index 5c79236..61b2c0a 100644 --- a/docs/requirements.yaml +++ b/docs/requirements.yaml @@ -13,7 +13,7 @@ dependencies: - MDAnalysisTests # OpenBabel - - openbabel + - openbabel >= 3.0.0 # Testing - pytest From 77ddacc151af16aa032a14e7a792b26f854216cf Mon Sep 17 00:00:00 2001 From: lunamorrow Date: Wed, 9 Oct 2024 14:56:58 +1000 Subject: [PATCH 3/3] Fixing 2.0 --- .github/workflows/gh-ci.yaml | 2 +- pyproject.toml | 3 +-- 2 files changed, 2 insertions(+), 3 deletions(-) diff --git a/.github/workflows/gh-ci.yaml b/.github/workflows/gh-ci.yaml index c668041..d96033b 100644 --- a/.github/workflows/gh-ci.yaml +++ b/.github/workflows/gh-ci.yaml @@ -141,7 +141,7 @@ jobs: - name: Install dependencies run: | - pip install pipx twine openbabel<3.0.0 + pip install pipx twine openbabel>=3.0.0 - name: Build package run: | diff --git a/pyproject.toml b/pyproject.toml index e457e2b..d969e70 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -18,8 +18,7 @@ maintainers = [ readme = "README.md" requires-python = ">=3.9" dependencies = [ - "MDAnalysis>=2.0.0", - "openbabel>=3.0.0" + "MDAnalysis>=2.0.0" ] keywords = [ "molecular simulations",