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create dft_interface module to interface with multiple DFT software. #61

Merged
merged 34 commits into from
Sep 26, 2019
Merged

create dft_interface module to interface with multiple DFT software. #61

merged 34 commits into from
Sep 26, 2019

Commits on Sep 19, 2019

  1. copy public version

    @jonpvandermause
    jonpvandermause committed Sep 19, 2019
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  2. remove files

    @jonpvandermause
    jonpvandermause committed Sep 19, 2019
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  3. Merge remote-tracking branch 'public_master/master'

    @jonpvandermause
    jonpvandermause committed Sep 19, 2019
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Commits on Sep 20, 2019

  1. build an interface folder

    Lixin Sun committed Sep 20, 2019
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  2. changing function name of qe_util

    Lixin Sun committed Sep 20, 2019
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  3. revise for the unittest

    Lixin Sun committed Sep 20, 2019
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  4. fixing the init function for the module

    Lixin Sun committed Sep 20, 2019
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  5. add dft_interface rst

    Lixin Sun committed Sep 20, 2019
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  6. rename pw_loc to dft_loc

    Lixin Sun committed Sep 20, 2019
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  7. add unit test for cp2k interface

    Lixin Sun committed Sep 20, 2019
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  8. add the clean up function back

    Lixin Sun committed Sep 20, 2019
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  9. update gitignore

    Lixin Sun committed Sep 20, 2019
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  10. clean up redundant codes

    Lixin Sun committed Sep 20, 2019
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  11. add unit test for parallel OTF

    Lixin Sun committed Sep 20, 2019
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  12. remove all the prediction function in otf class for parallel performa… 

    …nce. use the function from predict.py now
    Lixin Sun committed Sep 20, 2019
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  13. resolve name conflict in unit test. so one can run multiple test file… 

    … simultaneously
    Lixin Sun committed Sep 20, 2019
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  14. Merge branch 'master' of github.com:mir-group/flare into dft_interface

    Lixin Sun committed Sep 20, 2019
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  15. clean up the os.system a bit

    Lixin Sun committed Sep 20, 2019
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  16. properly move the output file to test_out

    Lixin Sun committed Sep 20, 2019
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  17. Merge branch 'master' of github.com:mir-group/flare into dft_interface

    Lixin Sun committed Sep 20, 2019
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  18. add cp2k environment for travis

    Lixin Sun committed Sep 20, 2019
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  19. try use apt for cp2k-6.2.1

    Lixin Sun committed Sep 20, 2019
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  20. try use apt for cp2k-6.2.1

    Lixin Sun committed Sep 20, 2019
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  21. remove the cp2k installation for now...

    Lixin Sun committed Sep 20, 2019
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  22. remove the libblas and liblapack for now...

    Lixin Sun committed Sep 20, 2019
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Commits on Sep 21, 2019

  1. add .split() to subprocess.call args

    @anjohan
    anjohan committed Sep 21, 2019
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  2. remove d3 correction in the unit test

    Lixin Sun committed Sep 21, 2019
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  3. change the reference to no d3 correction

    Lixin Sun committed Sep 21, 2019
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  4. add cp2k prebuilt binary to travis

    @anjohan
    anjohan committed Sep 21, 2019
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  5. Merge branch 'dft_interface' of github.com:mir-group/flare into dft_i… 

    …nterface
    @anjohan
    anjohan committed Sep 21, 2019
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  6. fix the breaking link of cp2k

    Lixin Sun committed Sep 21, 2019
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  7. fix line split, remove lapack installations

    @anjohan
    anjohan committed Sep 21, 2019
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  8. fix line split, remove lapack installations

    @anjohan
    anjohan committed Sep 21, 2019
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Commits on Sep 26, 2019

  1. delete commented lines

    @jonpvandermause
    jonpvandermause committed Sep 26, 2019
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