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SimonBoothroyd
/
absolv
Absolute solvation free energy calculations with OpenFF and OpenMM
https://simonboothroyd.github.io/absolv/
MIT License
19
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3
forks
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Add SCM git archival
#75
SimonBoothroyd
closed
1 week ago
1
Add option to parallelize running each phase
#74
SimonBoothroyd
closed
1 week ago
1
Respect mapped SMILES
#73
SimonBoothroyd
closed
1 week ago
1
Update template
#72
SimonBoothroyd
closed
2 weeks ago
1
runner.setup() does not accept target density for system
#71
Clownshift
opened
3 months ago
0
openff.interchange should be a dependency
#70
Clownshift
opened
3 months ago
1
Add regression test analysis
#69
SimonBoothroyd
closed
9 months ago
0
Fix typos in README
#68
SimonBoothroyd
closed
9 months ago
0
Refactor to begin aligning with `femto`
#67
SimonBoothroyd
closed
9 months ago
0
Issues w/ tutorial NEQ run
#66
spadavec
closed
9 months ago
1
ani2x compatibility?
#65
spadavec
closed
1 year ago
1
Fix documentation rendering
#64
SimonBoothroyd
closed
1 year ago
0
Fix CI and update project structure
#63
SimonBoothroyd
closed
1 year ago
0
Bump actions/setup-python from 2.3.1 to 4.5.0
#62
dependabot[bot]
closed
1 year ago
1
Bump actions/checkout from 2.4.0 to 3.3.0
#61
dependabot[bot]
closed
1 year ago
1
Bump actions/setup-python from 2.3.1 to 4.4.0
#60
dependabot[bot]
closed
1 year ago
1
Bump actions/checkout from 2.4.0 to 3.2.0
#59
dependabot[bot]
closed
1 year ago
1
Bump actions/setup-python from 2.3.1 to 4.3.1
#58
dependabot[bot]
closed
1 year ago
1
Bump conda-incubator/setup-miniconda from 2.1.1 to 2.2.0
#57
dependabot[bot]
closed
1 year ago
1
Add CodeQL workflow for GitHub code scanning
#56
lgtm-com[bot]
closed
1 year ago
0
Bump JamesIves/github-pages-deploy-action from 4.1.8 to 4.4.1
#55
dependabot[bot]
closed
1 year ago
1
Bump actions/setup-python from 2.3.1 to 4.3.0
#54
dependabot[bot]
closed
1 year ago
1
Bump actions/checkout from 2.4.0 to 3.1.0
#53
dependabot[bot]
closed
1 year ago
1
Bump codecov/codecov-action from 2.1.0 to 3.1.1
#52
dependabot[bot]
closed
1 year ago
1
Bump actions/setup-python from 2.3.1 to 4.2.0
#51
dependabot[bot]
closed
2 years ago
1
Pymbar 4 compatibility
#50
jthorton
closed
1 year ago
1
Bump JamesIves/github-pages-deploy-action from 4.1.8 to 4.4.0
#49
dependabot[bot]
closed
2 years ago
1
Bump actions/setup-python from 2.3.1 to 4.1.0
#48
dependabot[bot]
closed
2 years ago
1
Bump JamesIves/github-pages-deploy-action from 4.1.8 to 4.3.4
#47
dependabot[bot]
closed
2 years ago
1
Bump actions/setup-python from 2.3.1 to 4.0.0
#46
dependabot[bot]
closed
2 years ago
1
Bump JamesIves/github-pages-deploy-action from 4.1.8 to 4.3.3
#45
dependabot[bot]
closed
2 years ago
1
Bump JamesIves/github-pages-deploy-action from 4.1.8 to 4.3.2
#44
dependabot[bot]
closed
2 years ago
1
Bump actions/checkout from 2.4.0 to 3.0.2
#43
dependabot[bot]
closed
2 years ago
1
Bump codecov/codecov-action from 2.1.0 to 3.1.0
#42
dependabot[bot]
closed
2 years ago
1
Bump actions/checkout from 2.4.0 to 3.0.1
#41
dependabot[bot]
closed
2 years ago
2
Bump actions/setup-python from 2.3.1 to 3.1.2
#40
dependabot[bot]
closed
2 years ago
2
Bump actions/checkout from 2.4.0 to 3.0.0
#39
dependabot[bot]
closed
2 years ago
2
Bump codecov/codecov-action from 2.1.0 to 3.0.0
#38
dependabot[bot]
closed
2 years ago
2
Bump actions/setup-python from 2.3.1 to 3.1.1
#37
dependabot[bot]
closed
2 years ago
2
Bump codecov/codecov-action from 2.1.0 to 3
#36
dependabot[bot]
closed
2 years ago
2
Bump JamesIves/github-pages-deploy-action from 4.1.8 to 4.3.0
#35
dependabot[bot]
closed
2 years ago
2
Bump actions/setup-python from 2.3.1 to 3.1.0
#34
dependabot[bot]
closed
2 years ago
2
Bump actions/checkout from 2.4.0 to 3
#33
dependabot[bot]
closed
2 years ago
2
Bump actions/setup-python from 2.3.1 to 3
#32
dependabot[bot]
closed
2 years ago
2
Bump JamesIves/github-pages-deploy-action from 4.1.8 to 4.2.5
#31
dependabot[bot]
closed
2 years ago
2
Bump actions/setup-python from 2.3.1 to 2.3.2
#30
dependabot[bot]
closed
2 years ago
2
Bump JamesIves/github-pages-deploy-action from 4.1.8 to 4.2.3
#29
dependabot[bot]
closed
2 years ago
2
Bump JamesIves/github-pages-deploy-action from 4.1.8 to 4.2.2
#28
dependabot[bot]
closed
2 years ago
2
Bump JamesIves/github-pages-deploy-action from 4.1.8 to 4.2.0
#27
dependabot[bot]
closed
2 years ago
2
Bump JamesIves/github-pages-deploy-action from 4.1.8 to 4.1.9
#26
dependabot[bot]
closed
2 years ago
2
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