Publication date
February 2023
DOIAbstract
Commits 25ecdc4: Fixed bug where spaces in custom basis set specifications would lead them to be ignored (Raphaël Robidas
Commits 25ecdc4: Fixed bug where spaces in custom basis set specifications would lead them to be ignored (Raphaël Robidas
Commits 617df1e: Fixed constrained CREST calculation with no file name (Raphaël Robidas) 0e9811e: M...
Commits 6aa441e: Fixed installation dependencies and exception f-string (Raphaël Robidas) 01e3d6f: ...
Commits 17aaf5f: Improve the automated Github release process (Raphaël Robidas) cc0a1ee: Added TDA ...
Commits b116647: Improved/fixed functional data (Raphaël Robidas) 99b4ca3: Replaced explicit custom...
Commits 34be971: Added sanity tests and fixed a bug with multiple custom basis sets in ORCA (Raphaë...
Commits d775d99: Code style standardization (Lint Action) 7df0cee: Bumped linting action (Raphaël R...
Commits 37728f1: Added tests to ensure that specifications are passed to all input files (Raphaël R...
Commits 8685cd0: Removed the dash symbol and parentheses from absolute basis sets (Raphaël Robidas)...
Commits e379430: Fix for CalcUS using ccinput + convenient synonyms (Raphaël Robidas) 850320f: Prev...
Commits 2dd1769: Added support for special basis sets in Gaussian (like SDD) (Raphaël Robidas
Commits 892fe7a: Fixed xtb command creation when using only raw xyz (Raphaël Robidas) 1373121: Adde...
Commits d711598: Added 'auto' as initial constraint value to use the current value (Raphaël Robidas...
Commits 669f0f3: Updated the documentation (Raphaël Robidas) bcdd713: Minor improvements to basis s...
Commits b0a36ac: Added new issue template (Raphaël Robidas) 20fe8c3: Added a skeleton for NWChem su...
Commits dc6133c: Fixed solvent issue, reverted softer verification but added the option to bypass v...
Commits 617df1e: Fixed constrained CREST calculation with no file name (Raphaël Robidas) 0e9811e: M...
Commits 6aa441e: Fixed installation dependencies and exception f-string (Raphaël Robidas) 01e3d6f: ...
Commits 17aaf5f: Improve the automated Github release process (Raphaël Robidas) cc0a1ee: Added TDA ...
Commits b116647: Improved/fixed functional data (Raphaël Robidas) 99b4ca3: Replaced explicit custom...
Commits 34be971: Added sanity tests and fixed a bug with multiple custom basis sets in ORCA (Raphaë...
Commits d775d99: Code style standardization (Lint Action) 7df0cee: Bumped linting action (Raphaël R...
Commits 37728f1: Added tests to ensure that specifications are passed to all input files (Raphaël R...
Commits 8685cd0: Removed the dash symbol and parentheses from absolute basis sets (Raphaël Robidas)...
Commits e379430: Fix for CalcUS using ccinput + convenient synonyms (Raphaël Robidas) 850320f: Prev...
Commits 2dd1769: Added support for special basis sets in Gaussian (like SDD) (Raphaël Robidas
Commits 892fe7a: Fixed xtb command creation when using only raw xyz (Raphaël Robidas) 1373121: Adde...
Commits d711598: Added 'auto' as initial constraint value to use the current value (Raphaël Robidas...
Commits 669f0f3: Updated the documentation (Raphaël Robidas) bcdd713: Minor improvements to basis s...
Commits b0a36ac: Added new issue template (Raphaël Robidas) 20fe8c3: Added a skeleton for NWChem su...
Commits dc6133c: Fixed solvent issue, reverted softer verification but added the option to bypass v...
Commits 617df1e: Fixed constrained CREST calculation with no file name (Raphaël Robidas) 0e9811e: M...
Commits 6aa441e: Fixed installation dependencies and exception f-string (Raphaël Robidas) 01e3d6f: ...
Commits 17aaf5f: Improve the automated Github release process (Raphaël Robidas) cc0a1ee: Added TDA ...
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