Manuel Zingl
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929b459681
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Removes work around for issue #41
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2015-08-10 16:14:51 +02:00 |
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Manuel Zingl
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6ecbf6720d
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Fix converter bug occuring in sp case.
max(n_orbitals) changed to numpy.max(n_orbitals)
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2015-07-16 12:27:01 +02:00 |
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Priyanka Seth
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335dee2042
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Fixes a bug when reading case.oubwin
Code does not crash anymore if number of k-points differ
in case.oubwin and case.klist. Added a warning.
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2015-07-07 15:26:04 +02:00 |
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Manuel Zingl
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60c6466ace
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Some changes wien2k_converter
convert_bands_input and convert_parproj_input can now be called
without calling convert_dft_input directly before.
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2015-07-07 15:08:53 +02:00 |
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Manuel Zingl
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aef5072cad
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Fixes a little bug in wien2k_converter.py
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2015-04-30 19:05:24 +02:00 |
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Priyanka Seth
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79b4b426a8
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Modify HDFArchive calls to 'r' where possible to handle corrupt files
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2015-04-27 13:12:28 +02:00 |
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Priyanka Seth
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8dc42b08ae
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[doc] New documentation
* restructuring
* added user reference
* started working on user guide
* added schematic to structure
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2015-04-21 14:31:15 +02:00 |
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Priyanka Seth
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335fd6cbc6
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[converter] fix bug in misc_converter
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2015-03-22 18:15:05 +01:00 |
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Priyanka Seth
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9585f6f482
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[converter] removed n_k consistency check
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2015-03-18 10:30:01 +01:00 |
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Priyanka Seth
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cff9015362
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[converter] rm debug statement
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2015-03-11 17:52:41 +01:00 |
|
Manuel Zingl
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1fbdf8bf38
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Fix for issue #32
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2015-03-03 18:43:50 +01:00 |
|
Manuel Zingl
|
a24c7869b1
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Corrects a bug in convert_misc_input
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2015-02-24 18:14:05 +01:00 |
|
Manuel Zingl
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8db46b16b5
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Reading misc_input files only if present
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2015-02-20 15:15:17 +01:00 |
|
Manuel Zingl
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373764f680
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Fix error in transport code, some modifications
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2015-02-18 00:27:00 +01:00 |
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Priyanka Seth
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674059506f
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Minor clean up.
|
2015-02-10 16:35:12 +01:00 |
|
Priyanka Seth
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54de186ebb
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Move oubwin, struct and outputs info into dft_misc_input
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2015-02-10 11:55:44 +01:00 |
|
Manuel Zingl
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e0509ab741
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Fix for minor bug, changes in transport test
|
2015-01-27 20:32:50 +01:00 |
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Priyanka Seth
|
fc742ffa3d
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Fixed bug in convert_bands_input
|
2015-01-22 14:15:29 +01:00 |
|
Priyanka Seth
|
c1ac9c85c8
|
Unify notation in sumk_dft_tools.
You *may* need to run
"pytriqs update_archive.py filename.h5 v1.2"
to update the archive if you have dft_parproj_input is present.
|
2015-01-22 10:47:53 +01:00 |
|
Manuel Zingl
|
4249d7d9d3
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Correction of a minor bug in transport code.
|
2014-12-23 13:03:01 +01:00 |
|
Manuel Zingl
|
b3b199bf40
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Restore everything which was lost in rebase.
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2014-12-19 11:53:06 +01:00 |
|
Priyanka Seth
|
f24913b8a7
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[transport] more minor changes
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2014-12-18 18:23:00 +01:00 |
|
Priyanka Seth
|
6f1ffdfb86
|
[transport] Preliminary tidiying up of transport converter
|
2014-12-09 17:01:14 +01:00 |
|
Manuel Zingl
|
e1b8c4757b
|
[transport] API changes
|
2014-12-09 17:00:49 +01:00 |
|
Manuel Zingl
|
9283702fc1
|
[transport] Change names, correct some issues in merge
Simplify writing/reading from h5
|
2014-12-09 17:00:46 +01:00 |
|
Manuel Zingl
|
2ee744854e
|
[transport] Divide transport into appropriate files
Put functions of the initial transport files to the appropriate places in
wien2k_converter and sumk_dft_tools
|
2014-12-09 17:00:29 +01:00 |
|
Priyanka Seth
|
3c6b3e3093
|
Fix typo in routine name convert_dmft_input
|
2014-12-09 12:26:00 +01:00 |
|
Priyanka Seth
|
ff6dd7ce73
|
[API] Changed form of shells and corr_shells to list of dicts.
|
2014-11-26 17:37:57 +01:00 |
|
Manuel Zingl
|
acfd19fa87
|
Add mpi import in converter_tools (related to issue #23)
|
2014-11-20 14:25:07 +01:00 |
|
Priyanka Seth
|
376d9b3693
|
Fix #23 : repack error, add path to hdf5
|
2014-11-19 18:50:53 +01:00 |
|
Priyanka Seth
|
84bd1ed655
|
Allow for hdf filename that differs from dft data basename
|
2014-11-19 16:38:52 +01:00 |
|
Priyanka Seth
|
88f4105e5b
|
Renamed everything from 'lda' to 'dft'
|
2014-11-18 11:44:14 +01:00 |
|
Priyanka Seth
|
518cbccd8c
|
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
|
2014-11-16 18:03:53 +01:00 |
|
Priyanka Seth
|
b672839f83
|
Tidy up of symmetry
*changed map -> orb_map in symmetry to avoid using python keyword
|
2014-11-16 18:03:53 +01:00 |
|
Priyanka Seth
|
a7f2a5096f
|
Move repeated converter functions in converter_tools.py
|
2014-11-14 09:41:03 +01:00 |
|
Priyanka Seth
|
8bbbe81c7d
|
Converters clean up, new subgroup names
* Provided script update_archive.py to convert old h5 archives.
* Fixed all tests
|
2014-11-05 15:56:40 +01:00 |
|
Priyanka Seth
|
9793daf86b
|
Change execs to setattr, getattr, etc
|
2014-11-05 15:56:33 +01:00 |
|
Priyanka Seth
|
906398894a
|
Changes to old interface files to comply with new gf_struct
Minor tidy-up too.
|
2014-09-22 19:27:27 +02:00 |
|
Olivier Parcollet
|
0e585ad9b4
|
First import. triqs 1.0 alpha1
|
2013-07-23 20:55:29 +02:00 |
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