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Releases: grimme-lab/mctc-lib

MCTC library version 0.2.1

27 Jan 11:39
@awvwgk awvwgk
v0.2.1
9d043c1
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MCTC library version 0.2.1

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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Initial version of MCTC library

17 Jan 14:54
@awvwgk awvwgk
v0.2.0
f8eeba0
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Initial version of MCTC library

Supports basic computation environment routines and IO for different computational chemistry geometry formats:

  • xyz format
  • SDF and molfile
  • a subset of PDB
  • VASP's POSCAR
  • Turbomole's coord
  • DFTB+ gen format
  • Gaussian's external format
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