Priyanka Seth
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88f4105e5b
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Renamed everything from 'lda' to 'dft'
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2014-11-18 11:44:14 +01:00 |
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Priyanka Seth
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518cbccd8c
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Write shell equivalency information directly into h5 at conversion
* changed shellmap and invshellmap to corr_to_inequiv and inequiv_to_corr
* update_archive now calculates and stores these quantities for old archives
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2014-11-16 18:03:53 +01:00 |
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Priyanka Seth
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b672839f83
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Tidy up of symmetry
*changed map -> orb_map in symmetry to avoid using python keyword
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2014-11-16 18:03:53 +01:00 |
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Priyanka Seth
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948db7744f
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Fix to update_archive script
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2014-11-13 11:43:29 +01:00 |
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Priyanka Seth
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8d44e5ce91
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SumK generated output in new group 'lda_output', cleaning up.
* updated update_archive.py script to move output elements out
* added clear_lda_output.py script to restore state of converter generated h5
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2014-11-07 18:01:00 +01:00 |
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Priyanka Seth
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8bbbe81c7d
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Converters clean up, new subgroup names
* Provided script update_archive.py to convert old h5 archives.
* Fixed all tests
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2014-11-05 15:56:40 +01:00 |
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