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OpenFreeEnergy/alchemiscale
OpenFreeEnergy/alchemiscale Publica high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
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MDAnalysis/mdanalysis
MDAnalysis/mdanalysis PublicMDAnalysis is a Python library to analyze molecular dynamics simulations.
425 contributions in the last year
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Activity overview
Contributed to
OpenFreeEnergy/alchemiscale,
ianmkenney/emacs-configuration,
OpenFreeEnergy/stratocaster
and 29 other
repositories
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Contribution activity
April 2025
Created 6 commits in 3 repositories
Created a pull request in OpenFreeEnergy/alchemiscale that received 12 comments
Optimize submission of AlchemicalNetwork objects to the statestore
closes #375
+146
−156
lines changed
•
12
comments
Opened 3 other pull requests in 2 repositories
OpenFreeEnergy/gufe
1
open
1
merged
-
Move JSON (de)serialization to the serialization subpackage
This contribution was made on Apr 20
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Add keyed_chain roundtrip test to GufeTokenizableTestsMixin
This contribution was made on Apr 1
OpenFreeEnergy/alchemiscale
1
open
-
Returned elements of
get_transformation_chemicalsystems
ordered byChemicalSystem
stateThis contribution was made on Apr 20
Reviewed 7 pull requests in 4 repositories
OpenFreeEnergy/alchemiscale
4 pull requests
-
Bump gufe to 1.3.0 in test suite
This contribution was made on Apr 17
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Optimize submission of AlchemicalNetwork objects to the statestore
This contribution was made on Apr 14
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Add CHANGELOG via rever
This contribution was made on Apr 14
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Added ability to set cache location, size, or disable entirely for compute services
This contribution was made on Apr 1
OpenFreeEnergy/gufe
1 pull request
-
Move JSON (de)serialization to the serialization subpackage
This contribution was made on Apr 21
OpenFreeEnergy/alchemiscale.org-site
1 pull request
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Added advancement post on Achira support for Datryllic advancement of alchemiscale
This contribution was made on Apr 21
OpenFreeEnergy/alchemiscale-fah
1 pull request
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Bump gufe to 1.3.0 in test suite
This contribution was made on Apr 17
Opened 2 issues in 1 repository
OpenFreeEnergy/alchemiscale
2
open
-
Deprecated
utcnow
function in Python>=3.12This contribution was made on Apr 21 -
Deprecated
dict
method inpydantic
v2This contribution was made on Apr 21