From a9d1c2d377e6702918def32fb8aafeee7b0c956c Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Fri, 7 Aug 2026 10:11:37 -0500 Subject: [PATCH 1/4] Patch for Libxc 7.1.2 changes --- devtools/conda-envs/test_env_rdkit.yaml | 2 ++ devtools/conda-envs/test_env_rdkit_and_openeye.yaml | 2 ++ 2 files changed, 4 insertions(+) diff --git a/devtools/conda-envs/test_env_rdkit.yaml b/devtools/conda-envs/test_env_rdkit.yaml index 204ded8..b8c2205 100644 --- a/devtools/conda-envs/test_env_rdkit.yaml +++ b/devtools/conda-envs/test_env_rdkit.yaml @@ -26,6 +26,8 @@ dependencies: # ESP calculations - psi4 =1.10 + # See Lori comments in Psi4 slack Aug 5 2026 + - libxc ==7.0.0 # XTB charges - xtb-python diff --git a/devtools/conda-envs/test_env_rdkit_and_openeye.yaml b/devtools/conda-envs/test_env_rdkit_and_openeye.yaml index e3c0e35..a47b275 100644 --- a/devtools/conda-envs/test_env_rdkit_and_openeye.yaml +++ b/devtools/conda-envs/test_env_rdkit_and_openeye.yaml @@ -28,6 +28,8 @@ dependencies: # ESP calculations - psi4 =1.10 + # See Lori comments in Psi4 slack Aug 5 2026 + - libxc ==7.0.0 # XTB charges - xtb-python From decf16616b3855bed575cde4701944fde35b6278 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Fri, 7 Aug 2026 10:50:06 -0500 Subject: [PATCH 2/4] Update RTD config --- .readthedocs.yaml | 26 ++++++++------------------ 1 file changed, 8 insertions(+), 18 deletions(-) diff --git a/.readthedocs.yaml b/.readthedocs.yaml index 1218d6f..c2aa312 100644 --- a/.readthedocs.yaml +++ b/.readthedocs.yaml @@ -1,28 +1,18 @@ -# .readthedocs.yaml -# Read the Docs configuration file -# See https://docs.readthedocs.io/en/stable/config-file/v2.html for details - -# Required version: 2 -# Set the version of Python and other tools you might need build: - os: ubuntu-20.04 + os: ubuntu-24.04 tools: python: "mambaforge-4.10" - # You can also specify other tool versions: - # nodejs: "16" - # rust: "1.55" - # golang: "1.17" -# Build documentation in the docs/ directory with Sphinx -sphinx: - configuration: docs/conf.py +python: + install: + - method: pip + path: . -# If using Sphinx, optionally build your docs in additional formats such as PDF -# formats: -# - pdf +sphinx: + configuration: docs/conf.py + fail_on_warning: true -# Optionally declare the Python requirements required to build your docs conda: environment: devtools/conda-envs/docs-env.yaml From 9402f5d49e18b7cf0ff82e001626248c7b483bce Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Fri, 7 Aug 2026 10:56:24 -0500 Subject: [PATCH 3/4] Try to lower memory usage? --- .readthedocs.yaml | 2 +- devtools/conda-envs/docs-env.yaml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/.readthedocs.yaml b/.readthedocs.yaml index c2aa312..909a5c8 100644 --- a/.readthedocs.yaml +++ b/.readthedocs.yaml @@ -3,7 +3,7 @@ version: 2 build: os: ubuntu-24.04 tools: - python: "mambaforge-4.10" + python: "mambaforge-latest" python: install: diff --git a/devtools/conda-envs/docs-env.yaml b/devtools/conda-envs/docs-env.yaml index 01d2ab4..b81a647 100644 --- a/devtools/conda-envs/docs-env.yaml +++ b/devtools/conda-envs/docs-env.yaml @@ -3,7 +3,7 @@ channels: - conda-forge dependencies: # Base depends - - python =3.11 + - python =3.12 - pip ### Core dependencies. From cd0a79d6331f154b2e4134af9fb2d180d0458cf2 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Fri, 7 Aug 2026 11:02:03 -0500 Subject: [PATCH 4/4] Try to avoid NAGL ... --- devtools/conda-envs/docs-env.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/devtools/conda-envs/docs-env.yaml b/devtools/conda-envs/docs-env.yaml index b81a647..b59d305 100644 --- a/devtools/conda-envs/docs-env.yaml +++ b/devtools/conda-envs/docs-env.yaml @@ -15,7 +15,7 @@ dependencies: - pydantic <2.0 - openff-utilities >=0.1.5 - openff-units - - openff-toolkit-base >=0.10.2 + - openff-toolkit-base =0.17 - openff-nagl-models # ESP storage