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Recent Releases of adcc

adcc -

  • Support newer GCC compilers (e.g., on Conda) #165

- Python
Published by maxscheurer almost 3 years ago

adcc -

  • Fix bug with transition moments of antisymmetric/asymmetric operators (#158)

- Python
Published by maxscheurer almost 3 years ago

adcc - v0.15.13

Changelog

  • Bug fix with pyscf import when cppe is not installed on the system #145

- Python
Published by maxscheurer about 4 years ago

adcc - v0.15.10

What's changed

  • Drop python 3.6 (#134)
  • Pandas and matplotlib are optional dependencies (#141)
  • Remove conda release scripts (now on conda-forge) and refactor python CI (#143)

Full Changelog: https://github.com/adc-connect/adcc/compare/v0.15.9...v0.15.10

- Python
Published by mfherbst about 4 years ago

adcc -

Changelog

  • Support for Python 3.9 (#114)
  • OneParticleOperator on the python side (#119)
  • Various smaller fixes (#114, #125)

- Python
Published by mfherbst about 5 years ago

adcc -

adccore version: 0.14.4 -> integrated into libadcc

All components of adcc are now a fully open-source and released under a GNU GPL 3.0. We encourage everyone from the community to freely use, improve and contribute to adcc. Please get in touch with us (New issue, developers@adc-connect.org) if you have a project in mind. We're happy to help.

Changelog

  • Adccore is now integrated into libadcc (thus adccore is obsolete) (#106)

- Python
Published by mfherbst about 5 years ago

adcc -

adccore version: 0.14.4

Changelog

  • ADC equations implemented on the python side (#71)
  • MP equations implemented on the python side (#104)

- Python
Published by mfherbst about 5 years ago

adcc -

adccore version: 0.14.4

Changelog

  • Fix some pypi deployment issues.

- Python
Published by mfherbst about 5 years ago

adcc -

adccore version: 0.14.3 -> 0.14.4

Changelog

  • Implement state-to-state transition densities and properties (#91)
  • Switch CI to github actions (#97, #99, #103)
  • Implement singles guesses on the python side (#98)
  • Modularise Lanczos solver more (#102)

- Python
Published by mfherbst about 5 years ago

adcc -

adccore version: 0.14.3

Changelog

  • Documentation extensions (#87, #89, #90, #92)
  • Fixes related to pybind11 and HDF5 updates (#93)
  • Implementation of Block-Lanczos eigensolver (#94)
  • to_qcvars function to integrate with QCEngine in the future (#96)

- Python
Published by mfherbst over 5 years ago

adcc -

adccore version: 0.14.2 -> 0.14.3

Changelog

  • Travis updates: Uploads coverage and installs CPPE from pip (#73, #75)
  • Modified transition moments, state densities and transition densities implemented in python (#74, #77)
  • Export to ExcitedStates to pandas dataframe (#78)
  • Block-wise ADC matrix tests (#79)

- Python
Published by mfherbst over 5 years ago

adcc -

adccore version: 0.13.7 -> 0.14.2

Changelog

  • Apply perturbative linear-response and state-specific corrections to excitation energies if ground state uses polarisable embedding (#30)
  • Lazy evaluation of tensor expressions (#65, #69)
  • Implement lazy direct_sum, tensordot and einsum on adcc tensors (#65, #66)
  • Documentation improvements (#65, #67)
  • Relax numpy pin in conda packages (#68)

- Python
Published by mfherbst over 5 years ago

adcc -

adccore version: 0.13.7

Changelog

  • Documentation improvements (#50, #60)
  • Bugfix in operator import (#57)
  • Rotatory strengths, magnetic moments and ECD spectra (#56)
  • CIS function (#56)
  • Python 3.8 in conda (#56)

- Python
Published by mfherbst almost 6 years ago

adcc -

adccore version: 0.13.7

Changelog

  • More lax and better fitting conda dependencies (#49)

- Python
Published by mfherbst almost 6 years ago

adcc -

adccore version: 0.13.6 -> 0.13.7

Changelog

  • Deploy python 3.6 and 3.7 to conda (#47)

- Python
Published by mfherbst almost 6 years ago

adcc -

adccore version: 0.13.5 -> 0.13.6

Changelog

  • Testing and support for python 3.8 (#38)
  • Reduce memory and performance for import of electron-repulsion integrals (#39, #40)
  • Conda support (#41, #42, #43, #44, #45)
  • Various improvements to documentation

- Python
Published by mfherbst almost 6 years ago

adcc -

adccore version: 0.13.5

Changelog

  • Try adcc in binder (#36)
  • Add AdcBlockView and refactor run_adc (#37)

- Python
Published by mfherbst about 6 years ago

adcc -

adccore version: 0.13.4 -> 0.13.5

Changelog

  • Bugfix printing transition dipole moments (#31)
  • Refactor threading interface (#28 and #29)
  • Documentation improvements (#29 and #33)

- Python
Published by mfherbst about 6 years ago

adcc -

adccore version: 0.13.1 -> 0.13.4

Changelog

  • Bugfixes for MacOS installation (#1)
  • Remove ctx dependency (#11)
  • Support clang as a compiler (#15)
  • Drop support for python 3.5 (#19)
  • Improved support for UHF references (#20)
  • Preparations for integration with Psi4 (#21)
  • Implement printing of important amplitudes (#22)

- Python
Published by mfherbst over 6 years ago

adcc -

- Python
Published by mfherbst over 6 years ago