8000 Release MCTC library version 0.2.1 · grimme-lab/mctc-lib · GitHub
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MCTC library version 0.2.1
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@awvwgk awvwgk released this 27 Jan 11:39
· 68 commits to main since this release
v0.2.1
9d043c1
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New features and fixes in the library:

  • preserve PDB annotation correctly in PDB reader 🪲
  • implement wrapper for system commands to work with deferred length characters

New features in mctc-convert:

  • allow template input to amend meta data in the conversion step
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