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running Madness with QCengine #242

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running Madness with QCengine #242

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Commits on Jan 30, 2020

  1. Merge pull request #6 from ahurta92/adrian-Dipole 

    Adrian dipole
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    ahurta92 authored Jan 30, 2020
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  2. Formating and added preceding 0

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Commits on Mar 19, 2020

  1. Merge branch 'master' of https://github.com/ahurta92/QCEngine

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Commits on Apr 21, 2020

  1. Merge remote-tracking branch 'upstream/master'

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Commits on Apr 23, 2020

  1. add madness dir

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  2. init madness dir

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  3. changin base and test to add madness

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  4. Add madnessHarness to qca

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  5. first attempt at get_version

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Commits on Apr 24, 2020

  1. Got a version of get_version that may work

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  2. simple build_input

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Commits on Apr 25, 2020

  1. simple execuate function

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  2. add madness pytest dft w/ xc hf

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Commits on Apr 26, 2020

  1. updating

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Commits on Apr 27, 2020

  1. got variables for scf calculation

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  2. add gopts method to germinate

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  3. added h20MAD for debuggin I think I can get rid of this

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  4. pytest passed madness with h20()

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  5. split output by Converged! STILL Need to read format stuff

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  6. wrote compute, fix mol.keywords, wrote parse_output

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Commits on Apr 28, 2020

  1. make format

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Commits on May 4, 2020

  1. alphabetize

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  2. which madness and use helium for command

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  3. add scratch_directory to input for execute

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  4. the quadrupole work should have been in a different branch

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  5. added k=7 to keywords of test. k=7 is a default but its okay to define

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  6. limit to collecting qc vars in results.py

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  7. return scf_exchange_correlation

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  8. Add none

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  9. make format

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Commits on May 5, 2020

  1. move madness test into separate file

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Commits on May 6, 2020

  1. got rid of stuff from nwchem

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  2. format

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Commits on May 11, 2020

  1. add madness dir

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  2. init madness dir

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  3. changin base and test to add madness

    @ahurta92
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  4. Add madnessHarness to qca

    @ahurta92
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  5. first attempt at get_version

    @ahurta92
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  6. Got a version of get_version that may work

    @ahurta92
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  7. simple build_input

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  8. simple execuate function

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  9. add madness pytest dft w/ xc hf

    @ahurta92
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  10. updating

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  11. got variables for scf calculation

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  12. add gopts method to germinate

    @ahurta92
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  13. added h20MAD for debuggin I think I can get rid of this

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  14. pytest passed madness with h20()

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  15. split output by Converged! STILL Need to read format stuff

    @ahurta92
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  16. wrote compute, fix mol.keywords, wrote parse_output

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  17. make format

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  18. alphabetize

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  19. which madness and use helium for command

    @ahurta92
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  20. add scratch_directory to input for execute

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  21. the quadrupole work should have been in a different branch

    @ahurta92
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  22. added k=7 to keywords of test. k=7 is a default but its okay to define

    @ahurta92
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  23. limit to collecting qc vars in results.py

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  24. return scf_exchange_correlation

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  25. Add none

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  26. make format

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  27. move madness test into separate file

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  28. got rid of stuff from nwchem

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  29. format

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  30. Merge branch 'MADNESS' of https://github.com/ahurta92/QCEngine into M… 

    …ADNESS
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  31. get rid of extra arguments

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Commits on May 12, 2020

  1. Merge branch 'master' into MADNESS

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  2. make format

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Commits on May 18, 2020

  1. remove some imports and format

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Commits on Jun 24, 2020

  1. Merge branch 'master' of https://github.com/MolSSI/QCEngine into MADNESS

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Commits on Jun 25, 2020

  1. add @using("madness") to madness test

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Commits on Jun 28, 2020

  1. qca looks for moldft executable for scf calculations

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  2. debugging madness harvester...split by "Converged!"

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  3. trying to debug harvester...Converged!

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  4. using moldft executable...it's easier for now

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  5. change test values to reflect changes in master madness

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  6. Merge branch 'MADNESS' of https://github.com/ahurta92/QCEngine into M… 

    …ADNESS
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  7. Getting rid of debugging print statemtments

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Commits on Aug 17, 2020

  1. Merge branch 'master' of https://github.com/MolSSI/QCEngine into MADNESS

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  2. Merge pull request #7 from MolSSI/master 

    pulling main branch into my own fork
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  3. Merge branch 'MADNESS' into master

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  4. Merge pull request #8 from ahurta92/master 

    pulling recent changes of main into madness branch
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  5. Merge branch 'MADNESS' of https://github.com/ahurta92/QCEngine into M… 

    …ADNESS
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  6. formatting

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Commits on Aug 18, 2020

  1. comments- don't use mpi command as default

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  2. add lda to list of functionals

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Commits on Jun 9, 2021

  1. Merge branch 'master' of https://github.com/MolSSI/QCEngine into MADNESS

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Commits on Sep 29, 2021

  1. Merge branch 'master' of github.com:MolSSI/QCEngine

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Commits on Nov 17, 2021

  1. Merge branch 'master' of https://github.com/MolSSI/QCEngine

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  2. black formatting

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Commits on Jan 4, 2022

  1. Merge branch 'master' of https://github.com/MolSSI/QCEngine

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Commits on Jan 5, 2022

  1. Get runner.py to read moldft using new format

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  2. read new moldft output

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Commits on Jan 8, 2022

  1. Set up initial molresponse runner.

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  2. Run black

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  3. Add initial molresponse test

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Commits on Jan 11, 2022

  1. Add initial molresponse runner and test

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  2. black formatting

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Commits on Jan 18, 2022

  1. harvest using the new scf_info and calcinfo json files

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  2. build input can now deal with geomtry related keywords like "eprec"

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Commits on Feb 11, 2022

  1. Update germinate.py 

    change name to madness
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  2. We now use json files to read output

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  3. Merge master into MADNESS branch

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  4. formatting

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  5. Merge remote-tracking branch 'upstream/master' into MADNESS

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Commits on Jun 15, 2022

  1. Merge remote-tracking branch 'upstream/master' into MADNESS

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  2. some additions

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Commits on Jun 24, 2022

  1. Merge branch 'MolSSI:master' into master

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  2. formatting

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  3. Merge pull request #9 from ahurta92/master 

    Update the MADNESS branch
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Commits on Jun 27, 2022

  1. fix the geometry input for get_version function

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    ahurta92 committed Jun 27, 2022
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Commits on Jun 28, 2022

  1. remove reading scf_info.json

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    ahurta92 committed Jun 28, 2022
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  2. first attempt at saving calc_info.json into "native_files"

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    ahurta92 committed Jun 28, 2022
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  3. save calc_info.json in results.extras[outfiles][calcinfo.json]

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    ahurta92 committed Jun 28, 2022
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  4. remove native_files line

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    ahurta92 committed Jun 28, 2022
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Commits on Jun 29, 2022

  1. Merge remote-tracking branch 'upstream/master' into MADNESS

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    ahurta92 committed Jun 29, 2022
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Commits on Jul 13, 2022

  1. save calc_info json as dictionary into extras

    @ahurta92
    ahurta92 committed Jul 13, 2022
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  2. black

    @ahurta92
    ahurta92 committed Jul 13, 2022
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Commits on Jul 14, 2022

  1. save calc json and input in native files

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    ahurta92 committed Jul 14, 2022
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  2. Merge remote-tracking branch 'upstream/master'

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    ahurta92 committed Jul 14, 2022
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Commits on Feb 29, 2024

  1. Merge

    @ahurta92
    ahurta92 committed Feb 29, 2024
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Commits on Mar 6, 2024

  1. typo

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    ahurta92 committed Mar 6, 2024
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  2. MADNESS runs

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    ahurta92 committed Mar 6, 2024
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  3. Ran black....was this a mistake?

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    ahurta92 committed Mar 6, 2024
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Commits on Mar 27, 2024

  1. Starting new implementation for multiple executables

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    ahurta92 committed Mar 27, 2024
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Commits on Apr 8, 2024

  1. A running implementation that can run both moldft and molresponse

    @ahurta92
    ahurta92 committed Apr 8, 2024
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  2. format

    @ahurta92
    ahurta92 committed Apr 8, 2024
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  3. Add some test lines

    @ahurta92
    ahurta92 committed Apr 8, 2024
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