cclib-v1.5.3

@langner langner released this Apr 9, 2018 · 2 commits to release-1.5.3 since this release

Summary of changes since last version

  • New attribute transprop for electronic transitions
  • Support grads attribute in Psi4 and Molpro
  • Support optstatus for IRCs and in Psi4
  • Updated test file versions to Gaussian16
  • Many other minor improvements and bug fixes

cclib-v1.5.2

@langner langner released this Aug 31, 2017

Summary of changes since last version

  • Support for writing Molden and WFX files
  • Support for thermochesmitry attributes in ORCA
  • Support for chelpg atomic charges in ORCA
  • Many other minor improvements and bug fixes

cclib-v1.5.1

@langner langner released this May 15, 2017 · 342 commits to master since this release

Summary of changes since last version

  • New attribute polarizabilities for static or dynamic dipole polarizability
  • New attribute pressure for thermochemistry
  • Detecting closed shells in parsed data
  • Support for Python 3.6

cclib-v1.5

@langner langner released this Aug 23, 2016 · 1 commit to release-1.5 since this release

Summary of changes since last version

  • Support for both reading and writing CJSON (Sanjeed Schamnad)
  • New parser: cclib can now parse MOPAC files (Geoff Hutchison)
  • New attribute time tracks coordinated for dynamics jobs (Ramon Crehuet)
  • New attribute metadata holds miscellaneous information not in other attributes (bwang2453)
  • Extract moments attribute for Gaussian (Geoff Hutchison)
  • Extract atombasis for ADF in simple cases (Felix Plaser)
  • License change to BSD 3-Clause License

cclib-v1.4.1

@langner langner released this Jul 24, 2016 · 547 commits to master since this release

Maintenance release that also includes preliminary support for writing CJSON.

Note: this release tag might contain some commits from cclib/cclib#249 or other pull requests in its history.

cclib-v1.4

@langner langner released this Apr 24, 2016 · 597 commits to master since this release

Summary of changes since cclib 1.3.1

  • New parser: cclib can now parse DALTON files
  • New parser: cclib can now parse ORCA files
  • New attribute optstatus for status during geometry optimizations and scans
  • Improvements to the unit test and regression suites
  • Support for Python 3.5
  • Many bugfixes and patches thanks to Sagar Gaur, mwykes, Martin Peeks and others

Note: this release tag might contain some commits from cclib/cclib#249 or other pull requests in its history.

cclib-v1.3.1

@langner langner released this Feb 13, 2015 · 880 commits to master since this release

Major changes since cclib 1.3

  • New attribute nooccnos for natural orbital occupation numbers (GAMESS, GAMESS-UK, Gaussian)
  • Add ability to read XYZ files with ccget (OpenBabel is needed)
  • Improve parsing atomic and molecular orbitals (Molpro, Psi)
  • Improve parsing TDDFT transitions (QChem)
  • Bugfixes, thanks to Ben Albrecht, Clyde Fare, Felix Plasser, Axel Schild and others

cclib-v1.3

@langner langner released this Oct 31, 2014

Major changes since cclib-v1.2

  • New parser: cclib can now parse NWChem files
  • New parser: cclib can now parse Psi (versions 3 and 4) files
  • New parser: cclib can now parse QChem files (by Eric Berquist)
  • New method: Nuclear (currently calculates the repulsion energy)
  • Handle Gaussian basis set output with GFPRINT keyword
  • Add --verbose and --future options to ccget and parsers
  • Many bugfixes, thanks to Martin Rahm, Russell Johnson (NIST), May A. and Matt Ernst
Pre-release

cclib-v1.3b

@langner langner released this Sep 29, 2014 · 1000 commits to master since this release

This is the beta release before v1.3