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)

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)