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Xcoll release 0.5.8
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@freddieknets freddieknets released this 25 Oct 12:30
· 5 commits to main since this release
v0.5.8
d26142b
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Develop Updates

  • Bugfix in crystals: the only_mcs flag was not set for crystals. Hence, when it was being queried it often wrongly evaluated to True, skipping the the code that follows where the other material-dependent parameters were defined. The rest of material-dependent parameters hence became garbage, leading to wrong results. This bugfix has been spotted by @chiaramaccani and accidentally fixed by @[email protected]
  • Adapted df.groupby in interaction_record to be future-proof with pandas

Full Changelog: v0.5.7...v0.5.8

Contributors

chiaramaccani
Assets 2
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