Cclib

Features:
* [GSoC 2023] New language bindings: Julia (Victor Hugo Cano Gil, 1053, https://github.com/cclib/Cclib.jl)
* [GSoC 2023] New parser: NBO (Weronika Zak, 1230, 1233, 1244)
* [GSoC 2023] New parser: GAMESS *.dat (Weronika Zak, 1208, 1214, 1229)
* New attribute: nmrcouplingtensors for NMR spin-spin couplings, initially from ORCA (125, 1191)
* New attribute: rotconsts for rotational constants, initially from Gaussian (Mark Payne, 1054)
* New method: compute CM5 charges (Sai Murali Karthik Putcha, 676, 852, 1136)
* Support parsing atomcoords for more DALTON calculation types (641, 1237)
* Be less restrictive in parsed data attributes required for Open Babel bridge (641, 1236)
* Support parsing implicit solvation parameters from Gaussian, ORCA, QChem, and Turbomole (1171, 1217, 1232)
* Support parsing excited state method from Gaussian, ORCA, and Turbomole (1171, 1219)
* Support parsing post-HF excited states from ORCA (1168)
* Support parsing Hessian from DALTON, GAMESS, NWChem, and Psi4 (1199, 1200, 1201, 1202)
* Support parsing Psi4 1.7 (Dustin Wheeler, 1185, 1210)
* Support writing vibrational frequency attributes to MOLDEN (1127, 1132)
* Support writing natural orbitals instead of canonical MOs to MOLDEN (948)
* Support parsing Hirshfeld and CM5 charges from Gaussian, ORCA, and QChem (1137)
* Support parsing CCSD(T) energies from ORCA and Psi4 (1194, 1195)
* Support parsing NWChem 7.0 (1131, 1133, 1188)
* Support parsing atommasses and vibdisps from NWChem (1131, 1198)
* Support parsing Hartree-Fock and semiempirical excited states from ORCA (1187, 1189)
* Support parsing etsyms from ORCA (1166)
* Support parsing timing information from Gaussian, ORCA, and Turbomole (1167)
* Support parsing methods and basis set from ORCA (1170)
* Support parsing excited state using in geometry optimization from Gaussian (1149, 1151)
* Support parsing etmagdips from Turbomole (1139)

Bugfixes:
* Fix edge case of XYZ files being interpreted as Turbomole outputs (1207, 1238)
* Fix units for calculating nuclear repulsion energy (migatt, 1241, 1242, 1243)
* Fix infrastructure for reading CJSON (1222, 1234)
* Fix edge cases when parsing certain Turbomole outputs (1174, 1197, 1220, 1222)
* Fix precision in parsing Hirshfeld charges from ORCA (1209, 1213)
* Fix parsing Hessian from formatted checkpoint files (1204)
* Fix parsing etoscs for ORCA calculations with spin-orbit coupling (1172)
* Fix parsing mocoeffs with non-standard population printing from Gaussian (1162, 1169)
* Fix possible infinite loop in DDEC6 method (1165)
* Improve checking of mpenergies in Gaussian (1163, 1164)
* Fix sign of atomcharges in NWChem (1156)
* Update core developers in documentation (1144)

Developer facing changes:
* Update copyright years to 2023 (1245, 1246)
* Be more flexible in extend_attribute (Weronika Zak, 1224, 1228)
* Fix automatically updating both cclib.github.io and cclib.readthedocs.io and testing docs build (709, 1154, 1158, 1203, 1216, 1223, 1227)
* Initial Black and isort configuration (1211)
* Support development using Dev Containers (1212)
* Use raw string in regular expression (1206)
* More comprehensive testing of coupled cluster energies (1196)
* Continue migration from unittest to pytest (1181, 1182, 1183, 1184, 1186)
* Add type annotations to most functions and methods (1179)
* More idiomatic checking of None (991, 1178)
* Fix installation of pyquante2 in cclib environments (1176)
* Test Python 3.9 and 3.10 (1175)
* Increase minimum supported Python version to 3.7 (1157, 1159, 1160, 1161)
* Modularize atomcharges testing (1152)
* Update code coverage Action version (1095)

Features:
* Support vibfreqs, vibirs, etenergies, etsyms, etoscs and etsecs for NWChem (BenoitDamota)
* Support temperature, pressure, enthalpy, entropy, zpve and electronic_thermal_energy for NWChem (BenoitDamota)
* Better metadata support for point group detection
* Updated code and test file versions to QChem 5.4 and ORCA 5.0

Bugfixes:
* Fixed parsing mpenergies for optimization for Turbomole (Oliver Lee)
* Fixed ccenergies for Gaussian (Oliver Lee)
* Fixed oscillator strengths for ORCA (Felix Plasser)
* Fixed units of parsed MO energies for fchk

Features:
* New parser: formatted checkpoint files
* New attribute: nmrtensors for nuclear magnetics resonance chemical shielding tensors (Jonathon Vandezande)
* Support atomcharges and atomspins for APT charges in Gaussian (Elliot Farrar)
* Support scannames and scanparms for ORCA logfiles
* Support geometry optimization output and metadata in Turbomole (Oliver Lee)
* Support moments, homos, mosyms, and moenergies in Turbomole (Oliver Lee)
* Support mpenergies and ccenergies in Turbomole (Oliver Lee)
* Support excited state attributes for TD-DFT, CC2 and ADC(2) methods in Turbomole (Oliver Lee)
* Support scfenergies, grad, hessian, atommasses, etenergies and etsyms for fchk output (Javier Cerezo)
* Support zpve for QChem, GAMESS, Psi4, Jaguar, ORCA, DALTON, ADF, GAMESSUK, Molcas and Molpro
* Support walltime and cpu time metadata for QChem output (Amanda Dumi)
* Support walltime and cpu time metadata for Gaussian output (Ellior Farrar)
* Support point group metadata in DALTON
* Plumbed through gbasis and mocoeffs to pyscf bridge (Amanda Dumi)
* Added MO symmetry to Molden writer (Amanda Dumi)

Bugfixes:
* Improved parsing and testing enthalpy and freeenergy (Felipe Schneider)
* Fixed parsing ONION output for Gaussian (Elliot Farrar)
* Fixed parsing of GAMESS logfiles with more than 100 SCF iterations (simonaxelrod)
* Fixed parsing of very long (10K+) ORCA logfiles (Alex Maldonado)
* Fixed parsing of Turbomole outputs that don't compute SCF energies (Oliver Lee)
* Fixed parsing natural charges in Gaussian output
* Fixed parsing vibrational analysis (last, not first) in QChem
* Fixed indices for open shell systems in QChem (Hubert Weißmann)
* Cleaned up Turbomole unit test logfiles (froessler)
* Updated documentation for grads (Cyrille Lavigne)

Features:
* Dropping support for Python 2
* SciPy is now a hard dependency for cclib

Bugfixes:
* Fixed parsing of Gaussian files missing scftargets (Hubert Weißmann)
* Fixed parsing TDA excited states from QChem (srtlg)
* Fixed parsing two character elements from Turbomole

Features:
* [GSOC2020] New methods: Bader's QTAIM, Bickelhaupt, Stockholder, Hirshfeld, and DDEC6 partial charges (Minsik Cho)
* [GSOC2020] New bridge to Horton (Minsik Cho)
* [GSOC2020] Support reading cube files in volume method (Minsik Cho)
* New bridge to Atomic Simulation Environment (Felipe S. S. Schneider)
* New bridge to PySCF (Amanda Dumi)
* New attribute dispersionenergies for molecular dispersion energy corrections
* New attribute vibfconsts for vibrational force constants (Chikashi Shinagawa)
* New attribute vibrmasses for vibrational reduced masses (Chikashi Shinagawa)
* Support t1_diagnostic in metadata for most parsers

Bugfixes:
* Fixed parsing of ORCA optimization with constraints (Jonathon Vandezande)
* Fixed parsing of too many excited states in Gaussian09 optimization (Oliver Lee)
* Fixed parsing Gaussian logfiles with NQMF / reduced number of atoms (Michael D'Addario)
* Fixed bug in QChem parser related to two letter chemical symbols (Amanda Dumi)
* Fixed Gaussian grads to align with standard orientation like other attributes (Chikashi Shinagawa)
* Fixed handling of open shell systems in modelwriter and wfxwriter (Dave Z.)

Features:
* New bridge to Psi4 (Felipe S. S. Schneider)
* New attribute zpve for zero-point vibrational energy correction (kuriba)
* New attributes for electric transition dipoles of electronic transitions (mwykes)
* Support ccenergies in ORCA
* Support mpenergies in ORCA (Alex Maldonado)
* Support grads in MOLCAS (Daniele Padula)
* Support Mulliken atomspins in Gaussian (Peter St. John)
* Support temperature, pressure, enthalpy, entropy and freenergy attributes in GAMESS (Mark Perri)
* Support fuzzy matching of attribute in ccget script
* Updated test file versions to Psi4 1.3.1, and ORCA 4.2

Bugfixes:
* Fixed parsing of vibrational attribute for single atoms in ORCA (Felipe S. S. Schneider)
* Fixed parsing very long ORCA logfiles (Alex Maldonado)
* Fixed method code for principal moments of inertia, and mulliken charges in Gaussian (James E T Smith)
* Fixed scannames, scanparm and scanenergies in Gaussian (Dustin Wheeler)
* Fixed freeenergy in ORCA 4.2 (shijunang)
* Fixed name collisions in tests and use of periodic table in utilities (Waylon Peng)