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Title: Add Support for Calculating Entropy When Forces and Coordinates Are Within Seperate Files by skfegan · Pull Request #175 · CCPBioSim/CodeEntropy · GitHub

Open Graph Title: Add Support for Calculating Entropy When Forces and Coordinates Are Within Seperate Files by skfegan · Pull Request #175 · CCPBioSim/CodeEntropy

X Title: Add Support for Calculating Entropy When Forces and Coordinates Are Within Seperate Files by skfegan · Pull Request #175 · CCPBioSim/CodeEntropy

Description: Python package for calculating configurational entropy from molecular dynamics simulations using the multiscale cell correlation method. - Add Support for Calculating Entropy When Forces and Coordinates Are Within Seperate Files by skfegan · Pull Request #175 · CCPBioSim/CodeEntropy

Open Graph Description: Summary Adding options to allow for reading in forces from a separate trajectory file to the coordinates. Changes Adding force_file option so the user can point to where the force part of the traj...

X Description: Summary Adding options to allow for reading in forces from a separate trajectory file to the coordinates. Changes Adding force_file option so the user can point to where the force part of the traj...

Opengraph URL: https://github.com/CCPBioSim/CodeEntropy/pull/175

X: @github

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Domain: github.com

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Add Support for Calculating Entropy When Forces and Coordinates Are Within Seperate Fileshttps://github.com/CCPBioSim/CodeEntropy/pull/175#top
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Merging forces from separate trajectory filehttps://github.com/CCPBioSim/CodeEntropy/pull/175/commits/9a796edf456db6b32caed2a4b0f702d2ad0bb1f0
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correcting merge universe and adding to the docshttps://github.com/CCPBioSim/CodeEntropy/pull/175/commits/8209f8717eb1c0d191d3975961521258bfee57e2
8209f87https://github.com/CCPBioSim/CodeEntropy/pull/175/commits/8209f8717eb1c0d191d3975961521258bfee57e2
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adding kcal_force_unit input parameter to get forces correcthttps://github.com/CCPBioSim/CodeEntropy/pull/175/commits/1ffc3c313c2fed6d31e0f430053ed1608ea437ba
1ffc3c3https://github.com/CCPBioSim/CodeEntropy/pull/175/commits/1ffc3c313c2fed6d31e0f430053ed1608ea437ba
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November 10, 2025 09:18https://github.com/CCPBioSim/CodeEntropy/pull/175#commits-pushed-12cde8f
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include orcid information for Harry Swift within CITATION.cff filehttps://github.com/CCPBioSim/CodeEntropy/pull/175/commits/12cde8f8fc643aea646e8d23bdbeaa0aa9de0073
12cde8fhttps://github.com/CCPBioSim/CodeEntropy/pull/175/commits/12cde8f8fc643aea646e8d23bdbeaa0aa9de0073
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update version and date-released within CITATION.cff filehttps://github.com/CCPBioSim/CodeEntropy/pull/175/commits/1a5fec0e9502e542cc426ce396f3fe2da0a06292
1a5fec0https://github.com/CCPBioSim/CodeEntropy/pull/175/commits/1a5fec0e9502e542cc426ce396f3fe2da0a06292
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updated description within __init__.py filehttps://github.com/CCPBioSim/CodeEntropy/pull/175/commits/c51c801089eed805532378466cfe57e36614ebc3
c51c801https://github.com/CCPBioSim/CodeEntropy/pull/175/commits/c51c801089eed805532378466cfe57e36614ebc3
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add CITATION.cff version update to release workflow:https://github.com/CCPBioSim/CodeEntropy/pull/175/commits/9f6dc733a02b0134a6cb430bef436abaf8018426
9f6dc73https://github.com/CCPBioSim/CodeEntropy/pull/175/commits/9f6dc733a02b0134a6cb430bef436abaf8018426
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Update CODE_OF_CONDUCT.mdhttps://github.com/CCPBioSim/CodeEntropy/pull/175/commits/94dfbbb3cb3d98019bd9040fac3052693b36be6c
94dfbbbhttps://github.com/CCPBioSim/CodeEntropy/pull/175/commits/94dfbbb3cb3d98019bd9040fac3052693b36be6c
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update CONTRIBUTING.mdhttps://github.com/CCPBioSim/CodeEntropy/pull/175/commits/949d9e2ecd4afa45e274b09f7b7e871841ab1f77
949d9e2https://github.com/CCPBioSim/CodeEntropy/pull/175/commits/949d9e2ecd4afa45e274b09f7b7e871841ab1f77
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refined CONTRIBUTING.md avoiding duplication with the docshttps://github.com/CCPBioSim/CodeEntropy/pull/175/commits/993535ac8b45a49aa1fc5262f74ba38e2c925f1e
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Bump softprops/action-gh-release from 2.4.1 to 2.4.2https://github.com/CCPBioSim/CodeEntropy/pull/175/commits/5c03f804e68fef1fcca79f19478b579a079ca9dc
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add atomic unit tests for force merge logic in run_entropy_workflow:https://github.com/CCPBioSim/CodeEntropy/pull/175/commits/c247cbba2820ec2c69d65763197724f17fe520b9
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