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Initial version of MCTC library
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@awvwgk awvwgk released this 17 Jan 14:54
· 71 commits to main since this release
v0.2.0
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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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