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new output class and add configuration output in ".xyz" format #42

Merged
merged 21 commits into from
Sep 13, 2019
Merged

new output class and add configuration output in ".xyz" format #42

merged 21 commits into from
Sep 13, 2019

Commits on Sep 12, 2019

  1. change the file open and close behavior in output file

    Lixin Sun committed Sep 12, 2019
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  2. fix bugs of species_labels and reopening files

    Lixin Sun committed Sep 12, 2019
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  3. remove mpirun from the serial QE call

    Lixin Sun committed Sep 12, 2019
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Commits on Sep 13, 2019

  1. fix the file close problem

    Lixin Sun committed Sep 13, 2019
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  2. change output module into a class

    Lixin Sun committed Sep 13, 2019
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  3. change the output interface in otf

    Lixin Sun committed Sep 13, 2019
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  4. change output interface in gp_from_adim

    Lixin Sun committed Sep 13, 2019
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  5. change output interface in md_run

    Lixin Sun committed Sep 13, 2019
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  6. add docstring to be filled

    Lixin Sun committed Sep 13, 2019
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  7. remove a duplicated line

    Lixin Sun committed Sep 13, 2019
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  8. fix a docstring

    Lixin Sun committed Sep 13, 2019
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  9. add interface to open new log

    Lixin Sun committed Sep 13, 2019
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  10. pep8 formatting

    Lixin Sun committed Sep 13, 2019
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  11. update git ignore

    Lixin Sun committed Sep 13, 2019
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  12. remove .out suffix from OTF init arguments in test_OTF; remove genera… 

    …ted log files after test in test_gp_from_aimd
    Lixin Sun committed Sep 13, 2019
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  13. add conditions for file opening

    Lixin Sun committed Sep 13, 2019
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  14. redirect the screen printing of hyper-parameter optimization to log s… 

    …creen
    Lixin Sun committed Sep 13, 2019
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  15. fix the interface between gp_algebra and gp.train for the hyper-param… 

    …eter output
    Lixin Sun committed Sep 13, 2019
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  16. add .dat to .gitignore

    Lixin Sun committed Sep 13, 2019
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  17. Added some typehints to output.py

    @stevetorr
    stevetorr authored Sep 13, 2019
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  18. Fixed pep8 error I introduced

    @stevetorr
    stevetorr authored Sep 13, 2019
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