8000 Commits · grimme-lab/mctc-lib · GitHub

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Commits

Commits on May 18, 2025

Commits on May 3, 2025

Commits on Feb 17, 2025

Fix z matrix reader (#74)
awvwgk
authored

Commits on Jan 30, 2025

Add QChem z-matrix reader (#73)
awvwgk
authored

Commits on Aug 29, 2024

Commits on Aug 1, 2024

Commits on Aug 2, 2022

Specify executable name for mctc-convert in manifest (#53)
awvwgk
authored

Commits on Aug 1, 2022

Commits on Jul 26, 2022

Support chemical JSON (#50)
awvwgk
authored

Commits on May 7, 2022

Allow building with Intel-CL (#43)
awvwgk
authored

Commits on Apr 20, 2022

Commits on Apr 14, 2022

Only write groups in Turbomole output if necessary (#41)
awvwgk
authored

Commits on Apr 13, 2022

Bump version to 0.3.0 (#40)
awvwgk
authored

Commits on Apr 5, 2022

Allow reading of dot-files from input file directory (#39)
awvwgk
authored

Commits on Feb 27, 2022

Commits on Feb 26, 2022

Commits on Feb 8, 2022

Correctly update chain number when changing to another chain (#33)
awvwgk
authored

Commits on Feb 2, 2022

Implement support for helical boundary conditions in gen format (#30)
awvwgk
authored

Commits on Feb 1, 2022

Additional error handling for ctfiles in non-V2000 format (#31)
awvwgk
authored

Commits on Jan 26, 2022

Make parallelization of testsuite optional (#29)
awvwgk
authored

Commits on Jan 21, 2022

Improve error reporting for readers (#28)
awvwgk
authored

Commits on Jan 19, 2022

Support FHI-aims geometry.in format (#27)
awvwgk
authored

Commits on Jan 16, 2022

Commits on Jan 5, 2022

Add support for writing QCSchema JSON (#23)
awvwgk
authored

Commits on Nov 30, 2021

Don't require element symbols to match symbol_length (#22)
awvwgk
authored

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