From 4d488f3e993a18cd43c101fb6abea6a357aecfd6 Mon Sep 17 00:00:00 2001 From: Josh Mitchell Date: Thu, 6 Jul 2023 03:24:51 +1000 Subject: [PATCH 1/2] Add fragmenter and qcsubmit --- devtools/conda-envs/examples_env.yml | 4 ++-- source/_ext/cookbook/globals_.py | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/devtools/conda-envs/examples_env.yml b/devtools/conda-envs/examples_env.yml index 6f9daf726..d2951637d 100644 --- a/devtools/conda-envs/examples_env.yml +++ b/devtools/conda-envs/examples_env.yml @@ -16,8 +16,8 @@ dependencies: - openff-toolkit-examples>=0.14.0 - openff-interchange>=0.3.7 - openff-nagl==0.2.2 - # - openff-fragmenter - # - openff-qcsubmit + - openff-fragmenter + - openff-qcsubmit - gromacs >=2021=nompi* - lammps - rich diff --git a/source/_ext/cookbook/globals_.py b/source/_ext/cookbook/globals_.py index 8c3e9f138..b7d4d9a5b 100644 --- a/source/_ext/cookbook/globals_.py +++ b/source/_ext/cookbook/globals_.py @@ -33,8 +33,8 @@ "openforcefield/openff-toolkit", "openforcefield/openff-interchange", "openforcefield/openff-nagl#v0.2.2", - # "openforcefield/openff-fragmenter", # Slow with AmberTools - # "openforcefield/openff-qcsubmit", # Broken with RDKit (and slow) + "openforcefield/openff-fragmenter", + "openforcefield/openff-qcsubmit", ] """ GitHub repos to download example notebooks from. From db06a57535eb4ed8e1f14d024aa27df6ccf8f0ed Mon Sep 17 00:00:00 2001 From: Josh Mitchell Date: Tue, 23 Jul 2024 13:23:27 +1000 Subject: [PATCH 2/2] Add plotly 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 3c41a2d4b..df51b0743 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 + - plotly