grimme-lab/mctc-lib v0.3.1

MCTC library version 0.3.1

on GitHub

Changelog

• Only write groups in Turbomole output if necessary (#41)
• Update chain information when switching creating terminators in PDB (#42)
• Allow adjusting of module install subdirectory (#26)
• Allow building with Intel-CL (#43)
• Fix module install subdirectory functionality (#44)
• replace deprecated make_directory with file(MAKE_DIRECTORY) (#45)
• Update install-mod.py to use Python 3 (#46)
• Support chemical JSON (#50, #51)

New Contributors

• @ajmay81 made their first contribution in #44
• @e-kwsm made their first contribution in #45
• @kjelljorner made their first contribution in #46

Full Changelog: v0.3.0...v0.3.1