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Add functionality for parsing CMAP energy records - #552

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lohedges merged 1 commit into
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feature_cmap_energy_parsing
Sep 7, 2026
Merged

Add functionality for parsing CMAP energy records#552
lohedges merged 1 commit into
develfrom
feature_cmap_energy_parsing

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@lohedges lohedges commented Sep 7, 2026

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This PR adds support for parsing CMAP energy records to the AMBER and GROMACS process classes. A unit test is added to validate that CMAP energies survive AMBER --> GROMACS format conversion and are properly handled internally by the respective engines.

Note that CI will fail on macOS and Windows due to Sire CI glitches.

  • I confirm that I have merged the latest version of devel into this branch before issuing this pull request (e.g. by running git pull origin devel): [y]
  • I confirm that I have permission to release this code under the GPL3 license: [y]

@lohedges lohedges added the enhancement New feature or request label Sep 7, 2026
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lohedges temporarily deployed to biosimspace-build September 7, 2026 13:07 — with GitHub Actions Inactive
@lohedges
lohedges temporarily deployed to biosimspace-build September 7, 2026 13:07 — with GitHub Actions Inactive
@lohedges
lohedges temporarily deployed to biosimspace-build September 7, 2026 13:07 — with GitHub Actions Inactive
@lohedges
lohedges merged commit 7c5d81f into devel Sep 7, 2026
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lohedges deleted the feature_cmap_energy_parsing branch September 7, 2026 15:25
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