From 449dd079646ba9d3fd55625a9b49df338ff02709 Mon Sep 17 00:00:00 2001 From: Josh Mitchell Date: Wed, 6 Nov 2024 23:21:42 +1100 Subject: [PATCH 1/5] Update Interchange to 0.4.0 --- devtools/conda-envs/examples_env.yml | 48 ++++++++++++++-------------- 1 file changed, 24 insertions(+), 24 deletions(-) diff --git a/devtools/conda-envs/examples_env.yml b/devtools/conda-envs/examples_env.yml index 222a105b3..26d374b53 100644 --- a/devtools/conda-envs/examples_env.yml +++ b/devtools/conda-envs/examples_env.yml @@ -1,27 +1,27 @@ name: openff-docs-examples channels: - - conda-forge + - conda-forge dependencies: - - pip - - python=3.10 - - jupyterlab>=4 - - ipywidgets>=8 - # Cookbook - - gitpython - - nbconvert - - nbformat - - requests - - packaging - # Examples - - openff-toolkit-examples>=0.16.0 - - openff-interchange ~=0.3.28 - - openff-nagl - # - openff-fragmenter - # - openff-qcsubmit - - openmmforcefields =0.14 - - gromacs >=2021=nompi* - - lammps - - rich - - jax - - parmed <4 - - nglview ~=3.0.6 + - pip + - python=3.10 + - jupyterlab>=4 + - ipywidgets>=8 + # Cookbook + - gitpython + - nbconvert + - nbformat + - requests + - packaging + # Examples + - openff-toolkit-examples>=0.16.0 + - openff-interchange ~=0.4.0 + - openff-nagl + # - openff-fragmenter + # - openff-qcsubmit + - openmmforcefields =0.14 + - gromacs >=2021=nompi* + - lammps + - rich + - jax + - parmed <4 + - nglview ~=3.0.6 From 6cc8a6b7a6e146681006357936a53cc3b8b164ca Mon Sep 17 00:00:00 2001 From: Josh Mitchell Date: Tue, 12 Nov 2024 13:31:14 +1100 Subject: [PATCH 2/5] Add qcsubmit to environment --- devtools/conda-envs/examples_env.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/devtools/conda-envs/examples_env.yml b/devtools/conda-envs/examples_env.yml index 26d374b53..fd7fb1858 100644 --- a/devtools/conda-envs/examples_env.yml +++ b/devtools/conda-envs/examples_env.yml @@ -13,11 +13,11 @@ dependencies: - requests - packaging # Examples - - openff-toolkit-examples>=0.16.0 + - openff-toolkit-examples>=0.16.6 - openff-interchange ~=0.4.0 - openff-nagl # - openff-fragmenter - # - openff-qcsubmit + - openff-qcsubmit - openmmforcefields =0.14 - gromacs >=2021=nompi* - lammps From e39561e31efd8f69e973120f91d755b4e6c67e61 Mon Sep 17 00:00:00 2001 From: Josh Mitchell Date: Tue, 12 Nov 2024 14:29:37 +1100 Subject: [PATCH 3/5] Add psi4 to environment --- devtools/conda-envs/examples_env.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/devtools/conda-envs/examples_env.yml b/devtools/conda-envs/examples_env.yml index fd7fb1858..966a3522f 100644 --- a/devtools/conda-envs/examples_env.yml +++ b/devtools/conda-envs/examples_env.yml @@ -25,3 +25,4 @@ dependencies: - jax - parmed <4 - nglview ~=3.0.6 + - psi4 From 7eb644bf9d27c9557b4bc72135a20ed00de4a0e3 Mon Sep 17 00:00:00 2001 From: Josh Mitchell Date: Tue, 12 Nov 2024 16:15:38 +1100 Subject: [PATCH 4/5] Pin Python in RTD environment --- devtools/conda-envs/rtd_env.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/devtools/conda-envs/rtd_env.yml b/devtools/conda-envs/rtd_env.yml index 01c8fb89d..df6853424 100644 --- a/devtools/conda-envs/rtd_env.yml +++ b/devtools/conda-envs/rtd_env.yml @@ -4,6 +4,7 @@ channels: dependencies: - pip # readthedocs dependencies + - python~=3.12 # Python>=3.13 breaks Sphinx<6.2 - sphinx>=5,<7 - myst-parser>=1,<2 # - myst-nb From 8a0e183c80f77b17850fbd84656f51518957ee8e Mon Sep 17 00:00:00 2001 From: Josh Mitchell Date: Tue, 12 Nov 2024 16:25:11 +1100 Subject: [PATCH 5/5] Fix python pin --- devtools/conda-envs/rtd_env.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/devtools/conda-envs/rtd_env.yml b/devtools/conda-envs/rtd_env.yml index df6853424..bd8c42c2b 100644 --- a/devtools/conda-envs/rtd_env.yml +++ b/devtools/conda-envs/rtd_env.yml @@ -4,7 +4,7 @@ channels: dependencies: - pip # readthedocs dependencies - - python~=3.12 # Python>=3.13 breaks Sphinx<6.2 + - python<3.13 # Python>=3.13 breaks Sphinx<6.2 - sphinx>=5,<7 - myst-parser>=1,<2 # - myst-nb