v1.4.0

Commits

• 3904b0e: Adopted the Black code style (Raphaël Robidas)
• 5260150: Added automated Black linter (Raphaël Robidas)
• e8f8e36: Code style standardization (Lint Action)
• 03b05b4: Updated the contributing guidelines considering automated linting (Raphaël Robidas)
• 9588bcb: Added support for the xTB suite (Raphaël Robidas)
• f7e8be7: Added back CodeCov integration (Raphaël Robidas)
• 0c1b73c: Fixed command line usage of xtb (Raphaël Robidas)
• f0f1cad: Improved xtb test coverage (Raphaël Robidas)
• e1d327a: Fixed confirmed specifications for Gaussian (Raphaël Robidas)
• 9f9f7ad: Made the various indices (methods, solvents, calculation types...) simpler and more error-tolerant (Raphaël Robidas)
• 76baf6a: Basic documentation for xtb support (Raphaël Robidas)

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

Commits

• 6aa441e: Fixed installation dependencies and exception f-string (Raphaël Robidas)
• 01e3d6f: Fixed behaviour of the -o option when using an input file and/or a custom calculation name (Raphaël Robidas)

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

Commits

• 17aaf5f: Improve the automated Github release process (Raphaël Robidas)
• cc0a1ee: Added TDA calculations and fixed parsing of 'custom' X+C functionals (Raphaël Robidas)

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.