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kassonlab
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run_brer
Python package for running bias-resampling ensemble refinement (BRER) simulations
GNU Lesser General Public License v2.1
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Preview of re-packaged `brer-md`.
#80
eirrgang
closed
2 years ago
2
Decrease codecov noise.
#79
eirrgang
closed
2 years ago
0
Simplify the codecov config.
#77
eirrgang
closed
2 years ago
1
Tidying.
#76
eirrgang
closed
2 years ago
1
Test prerelease versions of GROMACS and gmxapi.
#75
eirrgang
closed
2 years ago
1
Restore automated codecov reports.
#74
eirrgang
closed
2 years ago
1
Test prerelease gmx.
#73
eirrgang
closed
2 years ago
1
Incorporate `brer_plugin` into `run_brer`.
#71
eirrgang
closed
2 years ago
2
Update minimum Python version.
#70
eirrgang
closed
2 years ago
0
Resampling ensemble(s) with additional utilities
#69
carolinedav
opened
2 years ago
0
Update test.yml
#67
eirrgang
closed
2 years ago
1
Stop using PyPI test server for a patched gmxapi release.
#66
eirrgang
closed
2 years ago
1
Update to GitHub Actions test configuration.
#65
eirrgang
closed
2 years ago
0
Resolve job failures on GitHub Actions
#64
eirrgang
closed
2 years ago
0
Use PEP 621.
#63
eirrgang
closed
2 years ago
3
GitHub Actions broke
#62
eirrgang
closed
2 years ago
0
Reconcile index.rst with README.md
#61
eirrgang
opened
2 years ago
2
Update json reading/writing.
#60
eirrgang
closed
2 years ago
1
Embrace PEP 517/518.
#58
eirrgang
closed
2 years ago
1
Embrace PEP 518 and PEP 621.
#57
eirrgang
closed
2 years ago
1
Add some checking for odd behavior re: Context.potentials.
#56
eirrgang
closed
2 years ago
3
Need a better failure mode for run_config.py when Context instance is missing `potentials` attribute.
#55
eirrgang
closed
2 years ago
1
De-duplicate pair_data test data.
#53
eirrgang
closed
2 years ago
0
Updated error message for pair-key/general params syntax.
#52
carolinedav
closed
2 years ago
0
Backup of finished iteration `state.json` file.
#51
carolinedav
closed
2 years ago
0
Fix a type hint.
#50
eirrgang
closed
2 years ago
0
Update index.rst
#49
eirrgang
closed
2 years ago
0
Automate web docs
#48
eirrgang
closed
2 years ago
0
Remove .readthedocs.yml
#47
eirrgang
closed
2 years ago
0
Merge test_production_bootstrap into test_run_config
#46
eirrgang
closed
2 years ago
0
Expand test coverage.
#45
eirrgang
closed
2 years ago
0
Avoid premature advancement from production phase
#44
eirrgang
closed
2 years ago
2
Test both release and development plugin code.
#43
eirrgang
closed
2 years ago
1
Use triggers setting from "starter workflow" example.
#42
eirrgang
closed
2 years ago
1
Trivial change to try to trigger PR test.
#41
eirrgang
closed
2 years ago
0
Remove commented-out test job.
#40
eirrgang
closed
2 years ago
0
Remove 'push' trigger for GitHub Actions workflow.
#39
eirrgang
closed
2 years ago
0
Remove dead job definition.
#38
eirrgang
closed
2 years ago
0
Update yaml syntax.
#37
eirrgang
closed
2 years ago
0
Let the documentation build without warnings.
#36
eirrgang
closed
2 years ago
0
Automate documentation builds
#35
eirrgang
closed
2 years ago
0
Clarify usage errors.
#34
eirrgang
closed
2 years ago
5
De-duplicate PR test workflows
#33
eirrgang
closed
2 years ago
0
ValueError doesn't seem to fit the surrounding logic.
#32
eirrgang
closed
2 years ago
1
Update coverage
#31
eirrgang
closed
2 years ago
0
Update Singularity image
#30
eirrgang
opened
2 years ago
2
Issue #19: Updated run_config.py to stop premature phase advancement.
#29
carolinedav
closed
2 years ago
1
Rb24
#28
carolinedav
closed
2 years ago
5
Become PEP 517/518 compliant
#27
eirrgang
closed
2 years ago
2
HPC environment optimizations can interact badly with checkpoint verification.
#26
eirrgang
opened
3 years ago
1
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