Oleg E. Peil
5c3b3d0b8d
Added several tests
...
Tests for 'select_bands()' and class 'ProjectorShell' have been added.
The function and class methods have been fixed accordingly to pass
the tests.
2015-10-11 13:55:04 +02:00
Oleg E. Peil
90c93c4693
Fixed a bug in 'inpconf.py', added a corresponding test
2015-10-11 13:55:04 +02:00
Oleg E. Peil
b05d176f39
Fixed 'vaspio.py' to pass the tests'
2015-10-11 13:55:04 +02:00
Oleg E. Peil
82cc06d41e
Added a test suite for module 'vaspio'
2015-10-11 13:55:04 +02:00
Oleg E. Peil
36aadf6ff4
Removed redundant index reassignments in 'c_plocar_io.c'
2015-10-11 13:55:04 +02:00
Oleg E. Peil
46474c0b3e
Modified 'c_plocar_io.c' to conform Numpy 1.7 API
2015-10-11 13:55:04 +02:00
Oleg E. Peil
7e894d98f6
Added a small test suite for 'c_plocar_io' module
2015-10-11 13:55:04 +02:00
Oleg E. Peil
19a30034f5
* Replaced direct compilation in Makefile by 'setup.py' from 'distutils'
...
* NO_DEPRECATED_API flag was added and now 'c_plocar_io.c' does not compile
2015-10-11 13:55:04 +02:00
Oleg E. Peil
f0ae1c9927
Added untested 'ProjectorGroup' class (including orthogonalization routine)
2015-10-11 13:55:04 +02:00
Oleg E. Peil
ba015d4b62
Added untested version of 'ProjectorShell' class
2015-10-11 13:55:04 +02:00
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
Priyanka Seth
c2b45180f0
[tests] update h5 files after vector writing change in triqs lib
2015-10-07 12:45:45 +02:00
aichhorn
ec414f40ff
bugfixes in the transport doc
2015-10-02 13:47:46 +02:00
Manuel Zingl
31bf191cf8
Update analysis.rst (reading sigma from txt files)
2015-09-17 10:45:09 +02:00
Manuel Zingl
29d2bf8d50
sigma_from_file changed to read function of gf
...
build_sigma_from_txt.py deleted as reading a gf
from a file is now implemented in gf.local.tools
2015-09-17 10:03:07 +02:00
Manuel Zingl
cf7628065b
Some changes in the usage of build_sigma_from_txt.
2015-08-24 14:47:08 +02:00
Manuel Zingl
61747745f4
New test added for build_sigma_from_txt.py
2015-08-21 12:24:54 +02:00
Manuel Zingl
9935aa552d
Adding links to reference manual. Minor updates.
2015-08-20 18:39:30 +02:00
Manuel Zingl
00a775a93d
analysis.rst done. Minor change in transport.rst
...
I also described how one can read a self energy form a data
file. However, this needs to be tested and also included
in the reference manual. Maybe the function should move
back into sumk_dft_tools!?
2015-08-20 15:46:14 +02:00
aichhorn
6a50b57c59
Removed bugs and some inconsistencies
2015-08-19 12:11:23 +02:00
Manuel Zingl
5456842824
Update for analysis.rst
...
Not done yet...
2015-08-18 18:56:59 +02:00
aichhorn
66392dfd94
changes in transport part to be compliant with the structure of HDFArchive save/load
2015-08-18 11:10:33 +02:00
aichhorn
3b344f4089
changed HDFArchive statments to avoid problems with TRIQS issue #245 . Bugfixes for broken reference links.
2015-08-18 11:01:34 +02:00
Manuel Zingl
e5fe091cef
analysis.rst half done and some other minor changes
2015-08-17 19:08:05 +02:00
aichhorn
365f77d623
self consistent part updated
2015-08-14 15:12:35 +02:00
aichhorn
5ebedd8d85
removed conversion step from dmft single-shot description
2015-08-14 13:53:40 +02:00
aichhorn
6fff56fe8d
new version of single-shot dft+dmft
2015-08-13 16:50:48 +02:00
aichhorn
a7cc27cab3
complete rewriting of interface/conversion
2015-08-13 15:27:50 +02:00
aichhorn
495d2c2e63
fix in structure figure
2015-08-13 13:35:40 +02:00
aichhorn
c0f91359e2
new fig for structure part
2015-08-13 13:33:18 +02:00
aichhorn
319f3f1aca
updated developers list
2015-08-13 11:16:02 +02:00
aichhorn
210be63a32
wrote the structure part
2015-08-13 11:03:25 +02:00
aichhorn
c83925e1d8
first draft of dft+dmft intro
2015-08-12 14:49:52 +02:00
aichhorn
91368c7036
updated install page
2015-08-11 16:54:29 +02:00
aichhorn
c2e45b468c
new welcome page
2015-08-11 13:48:39 +02:00
