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)

v1.10.0

Commits

• 33788d8: Added additional support for Psi4 (Laura Granda) #12
• 190cc74: Added specification basic check (Laura Granda) #12
• 03d02fc: Code style standardization (Lint Action)
• a34a9c3: Fixed small typos (Zarko Ivkovic) #14
• f11d258: Changed constraints implementation and added security for scans attempts (Zarko Ivkovic) #14
• 89c4308: Merge branch 'main' into nwchem (zarkoivkovicc) #14
• 760975d: Code style standardization (Lint Action)
• 7e7c1ac: MP2 and CC support + NEB Calculaton type (Zarko Ivkovic) #16
• 0971e61: CASSCF calculations and density fitting (Zarko Ivkovic) #16
• a3b3d30: Extensive tests added for all features (Zarko Ivkovic) #16
• 7954e00: Updated documentation with nwchem info (Zarko Ivkovic) #16
• 2498df4: Fixed typos and cleaned up code (Zarko Ivkovic) #16
• bb85e9f: Fixed everything expect specification syntax (Zarko Ivkovic) #16
• 736d75b: Alternative specification syntax nwchem (Zarko Ivkovic) #16
• a6eb8e8: Additional check for specs (Zarko Ivkovic) #16
• 86ce756: Also print solvation output file; Check for existance of radii (Zarko Ivkovic) #16
• d38ef0c: Code style standardization (Lint Action)
• 529d38a: Fixed docs and minor tweaks (Raphaël Robidas)

v1.9.1

Commits

• 8dd25e0: nwchem tests (Zarko Ivkovic) #11
• 82755f9: Merge branch 'main' into nwchem (zarkoivkovicc) #11
• 9fc85f2: Fixed changes (Zarko Ivkovic) #11
• 6eaed47: Code style standardization (Lint Action)

v1.9.0

Commits

• 343417e: First commit with nwchem (Zarko Ivkovic) #10
• 059d7b6: Basic HF SP calculations (Zarko Ivkovic) #10
• d1b0141: HF & DFT - SP and basis_sets 0.5 (Zarko Ivkovic) #10
• ee2371f: HF & DFT * functionals & dispersion * (Zarko Ivkovic) #10
• 3e1b5c2: HF & DFT essential calculations 1.0 (Zarko Ivkovic) #10
• 5ea0f3d: Fixed exchange-correlation functionals (Zarko Ivkovic) #10
• 31cee20: Support for additional commands (Zarko Ivkovic) #10
• b743e97: First pull request, HF & DFT essential calculations (Zarko Ivkovic) #10
• f43c724: HF & DFT fixed, still no tests :( (Zarko Ivkovic) #10
• 4eb2d39: HF & DFT fixed, still no tests :( no print (Zarko Ivkovic) #10
• 9176a44: Code style standardization (Lint Action)