mattwthompson
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Highlights
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Pinned
2,386 contributions in the last year
Activity overview
Contributed to
openforcefield/openff-interchange,
openforcefield/openff-toolkit,
conda-forge/openff-interchange-feedstock
and 103 other
repositories
Contribution activity
March 2023
Created 94 commits in 10 repositories
Created 3 repositories
Created a pull request in conda-forge/pymbar-feedstock that received 5 comments
Only require jax but constrain jaxlib
A little #32, a little #31. #30 (comment) Checklist Used a personal fork of the feedstock to propose changes Bumped the build number (if the ver…
+35
−31
•
5
comments
Opened 36 other pull requests in 9 repositories
openforcefield/openff-interchange
5
open
16
merged
- Improve Amber parsers
- Improve GROMACS parsers
- Improve plugin docs
- Inherit single-point energy settings from Intermol
- Assorted fixes
- Refactor Amber energy reporting
- Refactor GROMACS energy reporting
- Refactor LAMMPS energy reporting
- Bring LAMMPS driver back online
- Refactor OpenMM energy reporting
- Update GBSA machinery
- Remove old virtual site construction methods
-
Fix
to_openmm_positions - Support SMIRNOFF GBSA parameters
- Support SMIRNOFF plugins modifying OpenMM objects without boostrapping
- Link Markdown files
- Add more information about OpenMM conversions
-
Consistently strip units when passing parameters to
openmm.CustomNonbondedForce - Improve support for virtual sites in plugins exported to OpenMM
-
Use quicker
vdwType.sigmalookup - Rename more arguments away from outdated names
conda-forge/openff-interchange-feedstock
4
merged
conda-forge/openff-evaluator-feedstock
2
merged
conda-forge/pymbar-feedstock
2
open
openforcefield/openff-toolkit
2
merged
openforcefield/openff-evaluator
2
merged
conda-forge/openff-bespokefit-feedstock
1
open
conda-forge/ambertools-feedstock
1
closed
conda-forge/de-forcefields-feedstock
1
open
Reviewed 13 pull requests in 8 repositories
openforcefield/openff-interchange
4 pull requests
openforcefield/openff-nagl
3 pull requests
openforcefield/smirnoff-plugins
1 pull request
openforcefield/openff-bespokefit
1 pull request
openforcefield/openff-evaluator
1 pull request
mosdef-hub/foyer
1 pull request
conda-forge/openff-toolkit-feedstock
1 pull request
openforcefield/openff-toolkit
1 pull request
Created an issue in conda-forge/pymbar-feedstock that received 6 comments
Explicit jaxlib dependency causing incompatible environments
Solution to issue cannot be found in the documentation.
I checked the documentation.
Issue
The explicit jaxlib dependency is causing incompatibl…
•
6
comments
Opened 14 other issues in 5 repositories
openforcefield/openff-interchange
7
open
2
closed
- Improve evaluation of bond constraints in LAMMPS exports
- Add high-level method for transforming into "InterMol settings"
- Unclear how to split OpenMM torsion energies between propers and impropers
-
openmm.NonbondedForcedoes not respectvdWHandler.cutoffin the gas phase -
to_openmm_positionshas inconsistent return type -
to_openmm_positionsuses incorrect positions of isomorphic molecules - Add energy tests using SAMPL6 data set
- Document atom type "explosion" problem, de-duplication of GROMACS molecules
-
Do not require
ParameterHandler.combining_ruleswhen processing non-bonded handlers