v1.8.1

Commits

• 34be971: Added sanity tests and fixed a bug with multiple custom basis sets in ORCA (Raphaël Robidas)

v1.8.0

What's Changed

• Initial Q-Chem input generator by @berquist in #8
• Added basic support for psi4 by @lauragranmar in #9

New Contributors

• @berquist made their first contribution in #8
• @lauragranmar made their first contribution in #9

Full Changelog: v1.7.2...v1.8.0

v1.7.2

Commits

• b0a36ac: Added new issue template (Raphaël Robidas)
• 20fe8c3: Added a skeleton for NWChem support (Raphaël Robidas)
• 008d5c4: Added support for Counterpoise calculation in Gaussian with appropriate tests (Zarko Ivkovic) #5
• aa20240: Removed linting on PR (Raphaël Robidas)
• 0557620: Fixed the issues, CP_correction_Gaussian (Zarko Ivkovic) #5
• 2b3c64c: Code style standardization (Lint Action)
• dd96a06: Added a test for Counterpoise calculations and updated the documentation (Raphaël Robidas)

v1.7.1

Commits

• 5d7cec9: Fix for capitalization in drivers' name (Raphaël Robidas)

v1.7.0

Commits

• 4626cf7: Added MEP (using the Growing String Method in Pysisyphus) with xtb and ORCA (Raphaël Robidas)

v1.6.5

Commits

• d775d99: Code style standardization (Lint Action)
• 7df0cee: Bumped linting action (Raphaël Robidas)
• bc3344d: Changed for a better fix for the custom basis set bug (Raphaël Robidas)
• b1731c5: Added alternative method handling for xtb (Raphaël Robidas)

v1.6.4

Commits

• 25ecdc4: Fixed bug where spaces in custom basis set specifications would lead them to be ignored (Raphaël Robidas)

v1.6.3

Commits

• 03dcfee: Minor refactor (Raphaël Robidas)

v1.6.2

Commits

• dc6133c: Fixed solvent issue, reverted softer verification but added the option to bypass verifications (Raphaël Robidas)

v1.6.1

Commits

• d75a79e: Misc fixes (Raphaël Robidas)