Releases: cyllab/ccinput
Releases · cyllab/ccinput
v1.3.2
Commits
- e379430: Fix for CalcUS using ccinput + convenient synonyms (Raphaël Robidas)
- 850320f: Prevented the input and output files from being saved in presets (Raphaël Robidas)
- 51a645f: Added more tests for presets (Raphaël Robidas)
- ea34a50: Specifications are appended to preset specifications instead of replacing them (Raphaël Robidas)
v1.3.1
v1.3.0
Commits
- 8685cd0: Removed the dash symbol and parentheses from absolute basis sets (Raphaël Robidas)
- 845ce37: Updated the Zenodo badge to the general DOI instead of the version-specific (Raphaël Robidas)
- 3716809: Added tests to verify that constraints are provided for constrained optimisations (Raphaël Robidas)
- 6891ed6: Added missing import (Raphaël Robidas)
- 2050ab3: Added documentation for specifications (Raphaël Robidas)
- 3db2995: Fixed docs (Raphaël Robidas)
- 8e241e2: Removed logging.py due to potentially problematic name and tiny size (Raphaël Robidas)
- 3226008: Added presets, related tests and documentation (Raphaël Robidas)
- 42a1a85: Prevented SCRF options in Gaussian from being considered as specification (Raphaël Robidas)
v1.2.2
v1.2.1
- Fixed clash between custom radii and SMD18
- The filename will be used as name by default
- Added command line support for multiple files
Release 1.2.0
- Added fully custom solvation radii
- Bug fixes
Release 1.1.2
- Added opt+freq calculation type.
- Added D3(0) and D3BJ dispersion corrections
Release v1.1.1
Added support for unrestricted/restricted methods and custom DFT exchange+correlation combinations.