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base repository: pyscf/pyscf
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base: master
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head repository: pyscf/pyscf
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compare: 1.7
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  • 17 commits
  • 2 files changed
  • 6 contributors

Commits on Mar 29, 2021

  1. Fix segfault error in ecp tests

    @sunqm
    sunqm committed Mar 29, 2021
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  2. Fixes frozen + outcore

    @obackhouse @sunqm
    obackhouse authored and sunqm committed Mar 29, 2021
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  3. Fixes chkfile for frozen without spin symmetry

    @obackhouse @sunqm
    obackhouse authored and sunqm committed Mar 29, 2021
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  4. Adds frozen + outcore tests

    @obackhouse @sunqm
    obackhouse authored and sunqm committed Mar 29, 2021
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  5. Fixes instance of object being wrongly referred to as self

    @obackhouse @sunqm
    obackhouse authored and sunqm committed Mar 29, 2021
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  6. Adds incore_complete to force intended behaviour in unit tests

    @obackhouse @sunqm
    obackhouse authored and sunqm committed Mar 29, 2021
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  7. mp/ump2/update_amps: make additional copy of eris.ovOV

    @ajz34 @sunqm
    ajz34 authored and sunqm committed Mar 29, 2021
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  8. Update non-canonical ump2 test

    @sunqm
    sunqm committed Mar 29, 2021
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  9. Check for empty set bug fix in einsum

    @verena-neufeld @sunqm
    verena-neufeld authored and sunqm committed Mar 29, 2021
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  10. Fixed Srsi and Sijr classes in NEVPT2.

    @ppinski-hqs @sunqm
    ppinski-hqs authored and sunqm committed Mar 29, 2021
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  11. Updated tests (energies for H14 verified against Dalton).

    @ppinski-hqs @sunqm
    ppinski-hqs authored and sunqm committed Mar 29, 2021
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  12. Being pedantic

    @ppinski-hqs @sunqm
    ppinski-hqs authored and sunqm committed Mar 29, 2021
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  13. Remove memoization of ewald parameters in cell object

    @maxnus @sunqm
    maxnus authored and sunqm committed Mar 29, 2021
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  14. Fixes get_ewald_params

    @maxnus @sunqm
    maxnus authored and sunqm committed Mar 29, 2021
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  15. PySCF 1.7.6 release

    @sunqm
    sunqm committed Mar 29, 2021
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Commits on Mar 30, 2021

  1. Fix setup.py

    @sunqm
    sunqm committed Mar 30, 2021
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Commits on Apr 4, 2021

  1. Merge branch 'master' into 1.7

    @sunqm
    sunqm committed Apr 4, 2021
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