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Benchmark fb-fit-v1-multi-mean_unconstrained #40

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337c2fb
try aws run
lilyminium Apr 23, 2025
c46c8bd
fix underscore
lilyminium Apr 23, 2025
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2 changes: 1 addition & 1 deletion .github/workflows/opt.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -56,7 +56,7 @@ jobs:
if: github.event_name == 'workflow_dispatch' && inputs.pr_number != ''
uses: thollander/actions-comment-pull-request@v3
with:
pr_number: ${{ inputs.pr_number }}
pr-number: ${{ inputs.pr_number }}
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@mattwthompson mattwthompson Apr 23, 2025 •
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Just so I don't forget: this is also fixed upstream, might just have been an issue with the git histories

https://github.com/openforcefield/yammbs-dataset-submission/blob/main/.github/workflows/opt.yaml#L188

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I think there's an earlier occurrence:

yammbs-dataset-submission/.github/workflows/opt.yaml

Line 59 in a2cf7a7

pr_number: ${{ inputs.pr_number }}

message: >
A workflow has been dispatched to run the benchmarks for this PR.

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41 changes: 41 additions & 0 deletions devtools/nagl-valence.yaml
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@@ -0,0 +1,41 @@
name: nagl-valence
channels:
- conda-forge
- openeye
dependencies:
- python
- pip

- openeye-toolkits

- packaging
- numpy
- smirnoff99frosst
- openff-forcefields
- openff-amber-ff-ports >=0.0.4
- openff-units
- openff-utilities
- networkx >=2.5
- xmltodict
- bson
- importlib-metadata >=4.10
- python-constraint
- cachetools
- cached-property
- typing_extensions
- qcportal >=0.50.0

- openff-interchange ==0.3.29
- rdkit !=2024.03.6
- mdtraj
- openmm >=7.6

- openff-forcefields
- openff-nagl-base
- openff-nagl-models
- openff-qcsubmit
- click
- tqdm

- pip:
- git+git://github.com/openforcefield/openff-toolkit.git@add-nagl-global-v0165
1 change: 1 addition & 0 deletions submissions/2025-04-23-fb-fit-v1-multi-mean_unconstrained/README.md
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This force field is a test fit of a NAGL FF force field (sage 2.3.0)with multiple conformer optimizations, selected diversely for each modified valence term.
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