v1.12.0

Commits

• 416c511: Added basic PySCF support and gxtb option for xtb (Raphaël Robidas)
• 5fd7bbe: Fixed CI (Raphaël Robidas)

v1.11.3

Commits

• 87f754d: Refactored a utility function (Raphaël Robidas)

v1.11.2

Commits

• c76cebe: Handled case where solvent is null (Raphaël Robidas)

v1.11.1

Commits

• 9744e28: Adjusted NWChem specification parsing (Raphaël Robidas)
• 034c447: Fixed xtb multiplicity for multiplicities other than 1 (Raphaël Robidas)

v1.11.0

Commits

• f6112fa: Switched ORCA specifications to a more modular approach (Raphaël Robidas)
• 2806dcd: Changed how ORCA specifications work (Raphaël Robidas)

v1.10.5

Commits

• 17c1411: Fixed bug where extra lines in input files would mistakingly be counted as extra atoms for the purpose of checking the number of atoms in the file (Raphaël Robidas)

v1.10.4

Commits

• 0be6b6c: Updated docs requirements (Raphaël Robidas)
• 0213b78: get_abs_basis_set pass through unknown basis_set if trust_me (Ted Corcovilos) #17
• 02ce122: Code style standardization (Lint Action)
• 3300080: Made error message slightly more verbose (Raphaël Robidas)

v1.10.3

Commits

• cd412fc: Fixed docs (Raphaël Robidas)
• d9c84e1: Fixed memory specification (Raphaël Robidas)

v1.10.2

Commits

• c423769: Updated the documentation (Raphaël Robidas)
• 2fdb981: Added support for --molden and --json output specifications in xtb (Raphaël Robidas)

v1.10.1

Commits

• 30bab85: Added the list of contributors in the README (Raphaël Robidas)
• a55d031: Added concerted xtb scans (Raphaël Robidas)