Oleg E. Peil
74ef3ca93e
Added defulats to optional group parameters
2015-10-11 13:55:04 +02:00
Oleg E. Peil
9d4fb22572
Rearranged test cases for 'inpconf.py'.
...
A single-file test suite for 'inpconf.py' is split into several files,
each containing a separate TestCase class. In addition, all test cases
are derived from class ArrayTestCase (in turn derived from TestCase)
which contains a numpy-array equality method.
2015-10-11 13:55:04 +02:00
Oleg E. Peil
a58ec59c9c
Added Scenario 5 to 'test_parse_input()' and fixed 'inpconf.py' to pass it
2015-10-11 13:55:04 +02:00
Oleg E. Peil
74a1ad280d
Added Scenario 4 to 'test_parse_input()' (test10.cfg)
2015-10-11 13:55:04 +02:00
Oleg E. Peil
bcc20a0399
* Added Scenario 3 to 'test_parse_input()' (test9.cfg)
...
* Fixed 'parse_input()' to pass the test
2015-10-11 13:55:04 +02:00
Oleg E. Peil
8928fa3118
* Added Scenario 2 to 'test_input()' (test8.cfg)
...
* Removed group parameter 'shells' from a dict of required parameters
for a single [Shell] section
2015-10-11 13:55:04 +02:00
Oleg E. Peil
8b60a91e49
Completed 'test_parse_groups()'
2015-10-11 13:55:04 +02:00
Oleg E. Peil
3516ebd285
* Replaced 'test_groups_shells_consistency()' with 'test_parse_input()'
...
* Fixed Scenario 1 of 'test_parse_input()'
* Fixed Scenario 1 of 'test_parse_groups()'
2015-10-11 13:55:04 +02:00
Oleg E. Peil
d2fe6d50e8
* Fixed tests for the modified version of 'parse_shells()'
...
* Removed redundant prints in 'parse_shells()'
2015-10-11 13:55:04 +02:00
Oleg Peil
76d0b4a6bb
Small syntax fix in inpconf.py
2015-10-11 13:55:04 +02:00
Oleg Peil
0816d45d59
* Added (empty) function 'parse_general()' * Completed 'parse_input()'
2015-10-11 13:55:03 +02:00
Oleg Peil
9ab6116b28
* Completed group parser
...
* Added a consistency check for groups and shells
* Added scenario descriptions to the test suite
2015-10-11 13:55:03 +02:00
Oleg Peil
0d1ef0ac97
Small fixes in config.rst
2015-10-11 13:55:03 +02:00
Oleg Peil
f393168d16
* Added a test 'parse_groups()'
...
* Added to docs for config-file a description of all features that
are implemented or under active development
2015-10-11 13:55:03 +02:00
Oleg Peil
bd6198d264
* Restructured the directory structure * Added some half-day long development including tests
2015-10-11 13:55:03 +02:00
Oleg Peil
e85d3b4f2b
Initial commit
2015-10-11 13:55:03 +02:00
Manuel Zingl
929b459681
Removes work around for issue #41
2015-08-10 16:14:51 +02:00
Manuel Zingl
6ecbf6720d
Fix converter bug occuring in sp case.
...
max(n_orbitals) changed to numpy.max(n_orbitals)
2015-07-16 12:27:01 +02:00
Priyanka Seth
335dee2042
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.
2015-07-07 15:26:04 +02:00
Manuel Zingl
60c6466ace
Some changes wien2k_converter
...
convert_bands_input and convert_parproj_input can now be called
without calling convert_dft_input directly before.
2015-07-07 15:08:53 +02:00
Manuel Zingl
aef5072cad
Fixes a little bug in wien2k_converter.py
2015-04-30 19:05:24 +02:00
Priyanka Seth
79b4b426a8
Modify HDFArchive calls to 'r' where possible to handle corrupt files
2015-04-27 13:12:28 +02:00
Priyanka Seth
8dc42b08ae
[doc] New documentation
...
* restructuring
* added user reference
* started working on user guide
* added schematic to structure
2015-04-21 14:31:15 +02:00
Priyanka Seth
335fd6cbc6
[converter] fix bug in misc_converter
2015-03-22 18:15:05 +01:00
Priyanka Seth
9585f6f482
[converter] removed n_k consistency check
2015-03-18 10:30:01 +01:00
Priyanka Seth
cff9015362
[converter] rm debug statement
2015-03-11 17:52:41 +01:00
Manuel Zingl
1fbdf8bf38
Fix for issue #32
2015-03-03 18:43:50 +01:00
Manuel Zingl
a24c7869b1
Corrects a bug in convert_misc_input
2015-02-24 18:14:05 +01:00
Manuel Zingl
8db46b16b5
Reading misc_input files only if present
2015-02-20 15:15:17 +01:00
Manuel Zingl
373764f680
Fix error in transport code, some modifications
2015-02-18 00:27:00 +01:00
Priyanka Seth
674059506f
Minor clean up.
2015-02-10 16:35:12 +01:00
Priyanka Seth
54de186ebb
Move oubwin, struct and outputs info into dft_misc_input
2015-02-10 11:55:44 +01:00
Manuel Zingl
e0509ab741
Fix for minor bug, changes in transport test
2015-01-27 20:32:50 +01:00
Priyanka Seth
fc742ffa3d
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
Correction of a minor bug in transport code.
2014-12-23 13:03:01 +01:00
Manuel Zingl
b3b199bf40
Restore everything which was lost in rebase.
2014-12-19 11:53:06 +01:00
Priyanka Seth
f24913b8a7
[transport] more minor changes
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
