What's Changed Initial Q-Chem input generator by @berquist in https://github.com/cyllab/ccinput/pull/8 Added basic support for psi4 by @lauragranmar in https://github.com/cyllab/ccinput/pull/9 New Contributors @berquist made their first contribution in https://github.com/cyllab/ccinput/pull/8 @lauragranmar made their first contribution in https://github.com/cyllab/ccinput/pull/9 Full Changelog: https://github.com/cyllab/ccinput/compare/v1.7.2...v1.8.
Commits 17aaf5f: Improve the automated Github release process (Raphaël Robidas) cc0a1ee: Added TDA ...
Commits 34be971: Added sanity tests and fixed a bug with multiple custom basis sets in ORCA (Raphaë...
What's Changed MAINT: Use qmflows for parsing the basis and potential keys by @BvB93 in https://git...
Commits f3d495f: Updated the options in the README (Raphaël Robidas) 413d335: Initial Q-Chem input ...
Commits 33788d8: Added additional support for Psi4 (Laura Granda) #12 190cc74: Added specification ...
ccinput is an application to generate input files for computational chemistry software. Example usa...
Commits 37728f1: Added tests to ensure that specifications are passed to all input files (Raphaël R...
Commits dc6133c: Fixed solvent issue, reverted softer verification but added the option to bypass v...
Commits b116647: Improved/fixed functional data (Raphaël Robidas) 99b4ca3: Replaced explicit custom...
Commits b0a36ac: Added new issue template (Raphaël Robidas) 20fe8c3: Added a skeleton for NWChem su...
What's Changed Add CRAM to BAM conversion for CNVkit speed up by @FriederikeHanssen Full Changelog...
Commits 8dd25e0: nwchem tests (Zarko Ivkovic) #11 82755f9: Merge branch 'main' into nwchem (zarkoiv...
What's Changed MAINT: Update master branch after release (0.11.0) by @BvB93 in https://github.com/S...
Commits e379430: Fix for CalcUS using ccinput + convenient synonyms (Raphaël Robidas) 850320f: Prev...
Commits 892fe7a: Fixed xtb command creation when using only raw xyz (Raphaël Robidas) 1373121: Adde...
Commits 17aaf5f: Improve the automated Github release process (Raphaël Robidas) cc0a1ee: Added TDA ...
Commits 34be971: Added sanity tests and fixed a bug with multiple custom basis sets in ORCA (Raphaë...
What's Changed MAINT: Use qmflows for parsing the basis and potential keys by @BvB93 in https://git...
Commits f3d495f: Updated the options in the README (Raphaël Robidas) 413d335: Initial Q-Chem input ...
Commits 33788d8: Added additional support for Psi4 (Laura Granda) #12 190cc74: Added specification ...
ccinput is an application to generate input files for computational chemistry software. Example usa...
Commits 37728f1: Added tests to ensure that specifications are passed to all input files (Raphaël R...
Commits dc6133c: Fixed solvent issue, reverted softer verification but added the option to bypass v...
Commits b116647: Improved/fixed functional data (Raphaël Robidas) 99b4ca3: Replaced explicit custom...
Commits b0a36ac: Added new issue template (Raphaël Robidas) 20fe8c3: Added a skeleton for NWChem su...
What's Changed Add CRAM to BAM conversion for CNVkit speed up by @FriederikeHanssen Full Changelog...
Commits 8dd25e0: nwchem tests (Zarko Ivkovic) #11 82755f9: Merge branch 'main' into nwchem (zarkoiv...
What's Changed MAINT: Update master branch after release (0.11.0) by @BvB93 in https://github.com/S...
Commits e379430: Fix for CalcUS using ccinput + convenient synonyms (Raphaël Robidas) 850320f: Prev...
Commits 892fe7a: Fixed xtb command creation when using only raw xyz (Raphaël Robidas) 1373121: Adde...
Commits 17aaf5f: Improve the automated Github release process (Raphaël Robidas) cc0a1ee: Added TDA ...
Commits 34be971: Added sanity tests and fixed a bug with multiple custom basis sets in ORCA (Raphaë...
What's Changed MAINT: Use qmflows for parsing the basis and potential keys by @BvB93 in https://git...
DOI
Add to ORKG