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FRQ: chemfiles reader. #13

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hechtprojects opened this issue Apr 8, 2024 · 1 comment
Open

FRQ: chemfiles reader. #13

hechtprojects opened this issue Apr 8, 2024 · 1 comment
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@hechtprojects @kay-ro
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module: reader new feature New feature release: minor Issues that need to be addressed in a minor release status: in progress Someone is working on this issue status: to do Issues that someone needs to work on

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Proposed new feature or change:

To enable the loading of various simulation data formats, AMEP should provide a new reader class based on the Chemfiles Python library (https://chemfiles.org/). This new reader class should be implemented as ChemfilesReader in the module amep.reader. It should convert the loaded data to the .h5amep format.
@hechtprojects hechtprojects added new feature New feature release: minor Issues that need to be addressed in a minor release status: to do Issues that someone needs to work on module: reader labels Apr 8, 2024
@hechtprojects hechtprojects added the status: in progress Someone is working on this issue label Jun 14, 2024
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Focus on a reader for GROMACS data first.

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module: reader new feature New feature release: minor Issues that need to be addressed in a minor release status: in progress Someone is working on this issue status: to do Issues that someone needs to work on
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