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leeping
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forcebalance
Systematic force field optimization.
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Run tests nightly
#303
mattwthompson
closed
1 month ago
0
Fix pymbar import
#302
abidart
opened
1 month ago
1
[WIP] Fix CI by upgrading to new GROMACS
#301
j-wags
opened
1 month ago
2
[WIP] Fix CI
#300
j-wags
closed
1 month ago
1
Compatibility with newer Python versions
#299
mattwthompson
closed
1 month ago
1
ValueError: could not convert string to float: 'Polarization'
#298
heman3333
opened
4 months ago
0
Encountering error while attempting to fit ab initio data using GROMACS for periodic systems.
#297
wasayMudassir
opened
4 months ago
1
ForceBalance is taking very long time over 1 day
#296
okbckim
opened
8 months ago
3
Do not use `numpy.asfarray` which is removed in 2.0
#295
mattwthompson
closed
1 month ago
1
Use double-precision GROMACS builds from `conda-forge`
#294
mattwthompson
closed
9 months ago
1
Trim un-used dependencies
#293
mattwthompson
closed
8 months ago
0
Permit fits with virtual sites
#292
mattwthompson
closed
1 month ago
7
V196 final fixes
#291
leeping
closed
1 year ago
0
Final fixes prior to v1.9.6 release
#290
leeping
closed
1 year ago
0
Bump codecov/codecov-action from 3 to 4
#289
dependabot[bot]
closed
1 year ago
2
Smirnoff Interaction energy
#288
jthorton
opened
1 year ago
0
Bump actions/checkout from 3 to 4
#287
dependabot[bot]
closed
2 months ago
0
Unexpected keyword argument 'return_topology'
#286
ntBre
closed
1 year ago
2
Remove validate cache since the ChemicalEnvironment class is being dropped in OFFTK 0.14
#285
j-wags
closed
1 year ago
3
runcuda.sh overwrites environment variables
#284
lilyminium
opened
1 year ago
3
V195 final fixes
#283
leeping
closed
1 year ago
4
Fix OpenFF torsiondrive and evaluator interface
#282
j-wags
closed
1 year ago
0
Several small fixes
#281
leeping
closed
1 year ago
2
TypeError with ForceBalance-1.9.4
#280
rvkrishnan30
closed
1 year ago
17
Update README and LICENSE
#279
mattwthompson
closed
1 year ago
1
[DNM] Fixes to get torsion profile target (and possibly evaluator) working again
#278
j-wags
closed
1 year ago
5
fix: evaluator unit bug
#277
wenyan4work
closed
1 year ago
2
evaluator unit bug
#276
wenyan4work
closed
1 year ago
0
ForceBalance takes really long to complete
#275
rvkrishnan30
opened
1 year ago
2
Run coverage reports
#274
mattwthompson
closed
1 year ago
0
Use micromamba in CI
#273
mattwthompson
closed
1 year ago
1
Fix coverage
#272
mattwthompson
closed
1 year ago
3
Fix CI
#271
mattwthompson
closed
1 year ago
3
Bump conda-incubator/setup-miniconda from 2.1.1 to 2.2.0
#270
dependabot[bot]
closed
1 year ago
1
Update installation tooling
#269
mattwthompson
closed
1 year ago
1
CVE-2007-4559 Patch
#268
TrellixVulnTeam
closed
1 year ago
1
[WIP] OpenFF Toolkit 0.11 compatibility (without pymbar update)
#267
j-wags
closed
1 year ago
2
Bump actions/checkout from 2 to 3.1.0
#266
dependabot[bot]
closed
1 year ago
1
use openff-units for conversion factors (not urgent)
#265
pavankum
closed
1 year ago
2
Bump codecov/codecov-action from 2.1.0 to 3.1.1
#264
dependabot[bot]
closed
1 year ago
1
Update global parameters in a `CustomBondForce`
#263
jthorton
closed
1 year ago
1
Remove support for deprecated `simtk` namespace
#262
mattwthompson
closed
2 years ago
3
Pymbar 4 compatibility
#261
mattwthompson
closed
1 year ago
4
Pymbar 4 compatibility
#260
jthorton
opened
2 years ago
3
OpenFF Toolkit v0.11.0+ compatibility
#259
mattwthompson
closed
1 year ago
2
Computing FD gradient of angle with OpenMM 7.7.0
#258
SimonBoothroyd
opened
2 years ago
0
[Evaluator] Add option to restart failed calculations
#257
SimonBoothroyd
opened
2 years ago
1
Bump codecov/codecov-action from 2.1.0 to 3.1.0
#256
dependabot[bot]
closed
2 years ago
1
Bump codecov/codecov-action from 2.1.0 to 3.0.0
#255
dependabot[bot]
closed
2 years ago
1
Bump codecov/codecov-action from 2.1.0 to 3
#254
dependabot[bot]
closed
2 years ago
1
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