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Releases: adc-connect/adcc

v0.15.13

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Changelog

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

v0.15.10

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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: v0.15.9...v0.15.10

v0.15.7

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Changelog

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

v0.15.6

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  • Adccore is now integrated into libadcc (thus adccore is obsolete) (#106)

v0.15.5

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adccore version: 0.14.4

Changelog

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

v0.15.4

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adccore version: 0.14.4

Changelog

  • Fix some pypi deployment issues.

v0.15.3

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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)

v0.15.2

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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)

v0.15.1

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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)

v0.15.0

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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)