MCTC library version 0.3.2

Changelog

• Specify executable name for mctc-convert in manifest by @awvwgk in #53
• Fix typos and markdown syntax by @e-kwsm in #54
• Remove compiler ID from include directrory by @yurivict in #55
• Added support for Maestro .mol files. by @MtoLStoN in #56
• fix token positions by @Albkat in #59
• Allows writing of Turbomole format with angstrom. by @MtoLStoN in #62
• Update CI workflow to latest state as of multicharge by @marcelmbn in #66
• Add OpenMP option for CMake by @awvwgk in #65
• Add fix for reading poscar reading by @awvwgk in #64
• Add options if nvfortran is detected by @awvwgk in #68
• Update to version 0.3.2 by @awvwgk in #69

New Contributors

• @yurivict made their first contribution in #55
• @MtoLStoN made their first contribution in #56
• @Albkat made their first contribution in #59
• @marcelmbn made their first contribution in #66

Full Changelog: v0.3.1...v0.3.2

MCTC library version 0.3.1

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

MCTC library version 0.3.0

Changelog

• Include CODATA2018 constants (#37)
• Allow reading of dot-files from input file directory (#39)

Full Changelog: v0.2.5...v0.3.0

MCTC library version 0.2.5

Changes in the library

• Support FHI-aims geometry.in format (#27)
• Improve error reporting for input readers (#28)
• Make parallelization of testsuite optional (#29)
• Implement support for helical boundary conditions in gen format (#30)
• Correctly update chain number when changing to another chain (#33)
• Allow reading of v3000 connection tables (#31, #34)
• Support QChem input format (#35)

SHA256

6412e279c8c90f2d4e2f16aeee7847f12da652b7c577179d7255111385760a3b  mctc-convert-0.2.5.tar.xz

MCTC library version 0.2.4

Changes in the library

• Update Turbomole reader (#18)
• Don't require element symbols to match symbol_length (#22)
• Add support for writing QCSchema JSON (#23)
• Add support for reading QCSchema JSON (#24)

Changes in the repository

• Ensure module output directory is generated in configure stage (#19)
• Update testing workflow (#21)

SHA256

19149f22843327e853e41e1409869a2fc74986ba40f22406e47041ca56a28898  mctc-convert-0.2.4.tar.xz

MCTC library version 0.2.3

Changes in the library

• fix CMake subproject include
• fixed CMake package file export
• install module files in meson

MCTC library version 0.2.2

Changes in the library

• allow compiling with OpenMP support (#13)
• remove -Wl,--allow-multiple-definition for Windows builds
• always allocate lattice component in structure_type (#14)

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

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