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216 Commits

Author SHA1 Message Date
Gernot J. Kraberger
8e4c923d21 [block_structure] create_matrix etc. 2019-07-18 13:56:54 +02:00
Gernot J. Kraberger
8130d6b9fc block_structure: pick_gf_struct_sumk with transformation 
plus little bug fixes
 2019-07-18 13:56:53 +02:00
Gernot J. Kraberger
6a889fab8c block_structure: convert_gf with transformation 2019-07-18 13:56:52 +02:00
Gernot J. Kraberger
e9bfb3ed2c block_structure: effective_transformation_solver 2019-07-18 13:56:51 +02:00
Gernot J. Kraberger
bc78560ee1 block_structure: add corr_to_inequiv 2019-07-18 13:56:51 +02:00
Gernot J. Kraberger
2d48119876 block_structure: effective_transformation_sumk 2019-07-18 13:56:50 +02:00
Malte Schüler
8f184fc963 tests for plovasp's H(k) and complement. Further work on NiO tutorial 2019-07-12 16:04:10 +02:00
Malte Schüler
a882ffa575 work in NiO tutorial 2019-07-08 09:55:22 +02:00
Malte Schüler
8f5722a98e changed vasp_converter test such that hdf5 files include proj_or_hk flag 2019-07-02 11:10:08 +02:00
Malte Schüler
d2263ae3d5 removed corr again from test files for backward compatibility 2019-07-01 11:36:56 +02:00
Malte Schüler
251e3c16f3 added 'corr' flag to tests of converter 2019-07-01 11:29:00 +02:00
Malte Schüler
1dd7552529 plovasp: added documentation and tests 2019-06-28 14:47:15 +02:00
Nils Wentzell
24f49da39c [cmake] Do not enable compiler warnings globally but instead through an interface target 2019-06-26 11:06:12 -04:00
Nils Wentzell
9315b02800 We should be using the triqs::gtest target for linking 2019-04-22 11:25:20 -04:00
Nils Wentzell
ff9536bf91 [cmake] Fix in specification of working directory for python tests 2019-04-12 18:06:44 -04:00
Nils Wentzell
095409d879 Major cleaning, Synchronize project structure with qmc codes 2019-04-12 16:36:03 -04:00
Manuel
a8c7569830 change del to with when reading hdf 2018-12-06 17:28:49 -05:00
Manuel
e8303aea2a Fix include in converter test 2018-12-04 12:59:02 -05:00
Oleg E. Peil
c2dfc3fb6c fix (plovasp tests): remove pytriqs... prefix from imports 2018-12-04 12:54:29 -05:00
Oleg Peil
a304e0ed36 Fixed bugs in converter tests 2018-12-04 12:52:02 -05:00
Oleg Peil
d029aa8e3e Added two tests to check conversion to h5 DFT input 2018-12-04 12:52:02 -05:00
Oleg Peil
04e1e86a4b Added test of input of ion equiv groups 2018-12-04 12:52:02 -05:00
Oleg Peil
14f8b1d9e1 Fixed tests affected by recent changes 2018-12-04 12:52:02 -05:00
Nils Wentzell
16fe4b2eab Minor correction to 759bb9d 2018-11-29 10:46:57 -05:00
Nils Wentzell
759bb9da1d Fix the sanitizers for MacOs 2018-11-21 16:52:55 -05:00
Gernot J. Kraberger
d8a2693123 block_structure: introduce space parameter 
in methods convert_gf, create_gf, check_gf
 2018-10-08 21:29:49 +02:00
Gernot J. Kraberger
f0de5c62b5 block_structure: add gf_struct_***_list and _dict 
now sumk is given in the list format and
solver is given in the dict format
 2018-10-08 21:29:49 +02:00
Gernot J. Kraberger
2b490d1485 block_structure: convert_gf: add G_out, let G_struct be sumk 2018-10-08 21:29:49 +02:00
Gernot J. Kraberger
6c908e9c6e block_structure: add check_gf method 2018-10-08 21:29:49 +02:00
Gernot J. Kraberger
6ed84c078f Add option to measure python test coverage 2018-09-06 15:09:30 +02:00
Gernot J. Kraberger
8f1011e389 change python build directory 
so that we can use the real include in the tests
 2018-09-06 13:48:24 +02:00
Manuel
ba0cfa9013 Add doc to VASP converter concerning block structure 2018-07-09 10:50:36 -04:00
Nils Wentzell
2468331dc1 Merge branch 'unstable' 2018-05-26 23:57:56 +02:00
Nils Wentzell
1bab92c721 Merge tag '1.5' 
Release 1.5
 2018-05-26 23:56:46 +02:00
Nils Wentzell
cd918159d1 Fix analyze_block_structure test 2018-05-26 23:50:45 +02:00
Manuel
60482613a1 Remove tail from test 2018-05-26 23:50:45 +02:00
Manuel
d0ea51a1f5 Add make_copies in BlockGf construction. 2018-05-02 16:07:51 -04:00
Manuel
07397ca42e Merge remote-tracking branch 'gernot/analyze_block_structure_from_gf' into analyze_block_structure_from_gf 2018-05-02 11:40:38 -04:00
Nils Wentzell
72c7f57110 Fix #89 Adjustments after recent triqs/cthyb gf_struct typechange 
-Adjust gf_struct keyword argument of CTHyb from dict : str -> indices
to list of pairs: [ [str, indices], ... ] in accordance with
recent cthyb/triqs changes

-Fix set_operator_structure in srvo3_Gloc.py test accordingly

-TODO: Adjust gf_struct appearences throughout dft_tools accordingly
 2018-04-30 19:05:18 +02:00
Manuel
3cfca94b1f Include kappa in transport test 2018-04-30 11:07:13 -04:00
Nils Wentzell
6be41fb47a [cmake] Prepend UBSan options to Env 2018-04-24 23:59:32 +02:00
Nils Wentzell
6aa4eee0f4 [cmake] Fixing usage of ubsan with Minimal RT, some cleaning 
- Use UBsan Minimal RT if found
- Prioritize gcc-7 directories over older
- Set UBSan options for c++/python tests
 2018-04-24 23:34:14 +02:00
Gernot J. Kraberger
f8731f1bfe Fix test 
the testing threshold has to be more generous than the
analyzing threshold
 2018-04-03 17:11:59 +02:00
Nils Wentzell
f65e5bfbad Further cleanining, switching to static library 
-Disable LINTing in test macros with comment // NOLINT
-Enable static analyzers for c++ tests
-Switch app4triqs_c to static library
 Dynamic was pickung up previously installed libapp4triqs_c.so in tests
 Also there is no need to be dynamic for applications
-Fix previous change in HeaderFilterRegex:
 'app4triqs/c++' was blocking all headers for clang-tidy checks.
 'app4triqs' works well, but we cannot install any other headers into
 app4triqs folder structure.
 We thus had to create INSTALL_DIR in travis.yml
 2018-03-26 00:31:39 +02:00
Nils Wentzell
e3c4366d54 Enable all compiler warnings, Include Triqs headers as SYSTEM, fix linker for sanitizers 2018-03-25 20:15:49 +02:00
Nils Wentzell
f2d7e84bdd Major update and Cleaning 
-consistent indends in all cmake files
-add static analyzer checks with both cppcheck and clang-tidy
-add dynamic analyzer checks with Address Sanitizer and option ASAN
-add dynamic analyzer checks with Undefined Behavior Sanitizer and option UBSAN
-Further Cleaning and Comments
 2018-03-25 19:21:18 +02:00
Nils Wentzell
2b76c51f12 First draft of the triqs application skeleton 2018-03-22 18:16:10 +01:00
Gernot J. Kraberger
8d6d8b53c5 SumkDFT: analyze_block_structure_from_gf for Gf Re/Im Time/Freq 2018-03-19 11:09:31 +01:00
Gernot J. Kraberger
318c5a36e7 SumkDFT: adapt symm_deg_gf to work with the new deg_shells 2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
69aa894586 analyze_block_structure_from_gf test 2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
8ebb0c3c29 BlockStructure: finally make the test work 2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
3dbc360173 BlockStructure: update test 2018-02-28 14:24:30 +01:00
Nils Wentzell
7599336e55 Fixed a bug in reading scale from POSCAR in PLOVasp 2018-02-23 10:30:16 +01:00
Nils Wentzell
78000328f1 [Tests] Remove spaces for string comparison due to different Osx Output format 2018-02-23 10:27:20 +01:00
Nils Wentzell
9731668cae Fix #84 updating test ref file after bugfix 974aa08 2018-02-23 10:27:10 +01:00
Nils Wentzell
4dc6aa513b [Tests] Remove spaces for string comparison due to different Osx Output format 2018-02-22 12:02:22 +01:00
Olivier Parcollet
a88ea9c469 Fix but 2 tests 
- inpconf due to a silly string comparion issue
- vaspio ??
 2018-01-22 17:49:04 -05:00
Olivier Parcollet
1a0ba43f8d Continued 2018-01-22 17:37:27 -05:00
Olivier Parcollet
ae548d48da WIP 2017-12-07 15:56:05 +01:00
Olivier Parcollet
d7d720141e Port to new Python interface for Gf 
- Minor changes
- tests are ok
 2017-04-06 09:25:17 +02:00
Oleg E. Peil
20be2e5826 Modified the way group tests compare output 
Instead of comparing text output files the tests are now done
on h5-files. The latter are compared with a finite precision
eliminating thus a problem of platform-dependence of the
results.
 2017-02-07 10:33:22 +01:00
Oleg Peil
8378013faa Merge branch 'master' into vasp 
Conflicts:
	doc/guide/dftdmft_selfcons.rst
	python/CMakeLists.txt
	python/converters/__init__.py
	python/sumk_dft.py
	test/CMakeLists.txt
 2017-01-27 12:19:03 +01:00
Oleg E. Peil
0de5b930f1 Removed k-phases from projectors and fixed tests 
The k-phases turned out to be already included at VASP level.
The previous changes are commented out. However, the dependence
of `ProjectorShell` on `kmesh` and `struct` remains and the tests
are fixed accordingly.
 2016-12-31 10:51:38 +01:00
Gernot J. Kraberger
e4af7dbd1b BlockStructure class for manipulating GF structures 
BlockStructure stores gf_struct_solver and gf_struct_sumk
and the mappings between them. It allows to modify it, and
save it to HDF (see issue #67).
 2016-09-13 11:57:48 +02:00
Manuel Zingl
1c74b71109 Fix sigma_from_file test 2016-05-09 14:13:01 +02:00
Oleg E. Peil
8b6ec2df6c Fixed test case 'two_site' and added example 'two_site' 
The test case 'two_site' can now be remade using the example
'two_site'.
 2016-03-24 21:37:20 +01:00
Oleg E. Peil
96104cf10d Fixed example and test case 'simple' 
The test input files have been adapted to the new format
of LOCPROJ.
 2016-03-24 20:11:57 +01:00
Oleg E. Peil
2bb45c775c Fixed 'proj_shell' test suite 
This test suite is based on V d-projectors in SrVO3.
The data have been recalculated to obtain the correct format
of LOCPROJ.

Also, some small but important changes are introduced to
the LOCPROJ parser and class ElectronicStructure.
Specifically, eigenvalues, Fermi-weights, and Fermi level are
now read from LOCPROJ instead of EIGENVAL and DOSCAR.
Besides, LOCPROJ now provides the value of NCDIJ instead of
NSPIN.

Basically, with these changes EIGENVAL and DOSCAR are no longer
needed. Although corresponding parseres will remain in 'vaspio.py'
they will not be used for standard operations.
 2016-03-24 19:34:29 +01:00
Oleg E. Peil
f07afa50ff Fixed 'atm' test 
To make it work one has to create a symlink in 'dft/converters/plovasp'
pointing to the built library 'atm.so'.
Also, one has to use 'from <modulename> import <function>' inside
the test itself to avoid problems with module name substitutions.
 2016-03-24 14:30:50 +01:00
Oleg E. Peil
ea87d5bf11 Fixed module and library paths 
In version 1.4 all python applications moved from the root python
library to `pytriqs/` subdirectory.
 2016-03-11 12:14:31 +01:00
Oleg E. Peil
f142db96fb Merge branch 'master' into vasp 
Conflicts:
	CMakeLists.txt
	python/CMakeLists.txt
	python/converters/__init__.py
	test/CMakeLists.txt
 2016-03-11 09:53:24 +01:00
Oleg E. Peil
4145e55f77 Added a simple Python test of ATM library 2016-03-10 18:43:49 +01:00
Oleg E. Peil
457df5d9b3 Improved the way test suites are executed 
The main change is that `test_all.py` is now renamed to `run_suite.py`,
with the latter being able to run a selected test suite if a corresponding
command line argument (test suite directory name) is provided.

CMakeLists are improved to copy each test suite separately to avoid
copying unnecessary files. Also each test suite corresponds now to
a separate CMake test.
 2016-03-10 17:14:15 +01:00
Oleg E. Peil
fd793cfb40 Fixed import of vaspio and elstruct in tests 2016-03-10 16:52:37 +01:00
Oleg E. Peil
f86038a7fd Fixed tests to make them runnable with build pytriqs 
All imports inside the test cases refer now to paths relative
to TRIQS python library path. For example,

`import vaspio`

is replaced with

`import applications.dft.converters.plovasp.vasio`

In this way all tests can be executed wtih `build_pytriqs` provided
that the package is installed (the same practice as with other
'dft_tools' tests).

Also, the underscore can now be removed from subdirectory names
because there is no more conflict with module names.
 2016-03-10 12:24:05 +01:00
Oleg E. Peil
30dc760dcb Moved PLOVasp tests to root 'test' directory 
Appropriate modifications to CMakeLists have also been made.
 2016-03-10 11:45:53 +01:00
Gabriele Sclauzero
0d3e59a73c [wannier90] First commit with working version 
Implements the Wannier90 converter, provides related docs and a test
 2016-02-17 12:01:21 +01:00
Priyanka Seth
8652660115 [tests] Use new testing API 2015-12-12 14:30:45 +01:00
Priyanka Seth
f93fd828c0 Added a wrapper function set_Sigma for more standard API 2015-11-02 11:43:53 +01:00
Priyanka Seth
c2b45180f0 [tests] update h5 files after vector writing change in triqs lib 2015-10-07 12:45:45 +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
Priyanka Seth
86b1461c52 Moved U_matrix to TRIQS library 2015-06-17 18:19:30 +02:00
Priyanka Seth
ee71d8c7b9 hk_convert: fix test 2015-04-21 15:19:06 +02:00
Priyanka Seth
74b676f841 Clean up of sumk_dft_tools 2015-03-14 20:16:04 +01:00
Manuel Zingl
373764f680 Fix error in transport code, some modifications 2015-02-18 00:27:00 +01:00
Priyanka Seth
4abd04bbee Modified doc and hk_convert test 2015-02-10 16:27:12 +01:00
Priyanka Seth
3eca36fa35 Remove cthyb dependency in test srvo3_Gloc 2015-02-10 14:28:11 +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
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
8cb45ddd45 Doc for transport calculations. 2015-01-16 13:55:44 +01:00
Manuel Zingl
b3b199bf40 Restore everything which was lost in rebase. 2014-12-19 11:53:06 +01:00
Manuel Zingl
28d1de87a1 [transport] Fixes a bug in the calculation of A0 2014-12-18 18:23:00 +01:00
Manuel Zingl
14e200d0db [transport] Remove the storing of results hdf 2014-12-18 18:23:00 +01:00
Priyanka Seth
cc3a9deaa8 [transport] Tidying up, API 2014-12-18 18:21:28 +01:00
Michel Ferrero
93ce1abad0 [transport] Minor fixes, all tests now pass 2014-12-09 17:01:04 +01:00
Manuel Zingl
6f6c8d1c56 [transport] Add transport test to CMakeLists.txt 2014-12-09 17:00:57 +01:00
Manuel Zingl
5c1783f692 [transport] Added new test case for transport code, some other minor changes 2014-12-09 17:00:53 +01:00
Priyanka Seth
be562aa9ac Fix h5 following library changes 2014-12-09 15:59:46 +01:00
Priyanka Seth
3c6b3e3093 Fix typo in routine name convert_dmft_input 2014-12-09 12:26:00 +01:00
Priyanka Seth
b90e1e80e2 Simplify SK construction 
* recompute maps every time SK called rather than saving them
* user saves and feeds in chemical potential and dc manually
* set_dc sets dc to known values (eg from previous calculations) while calc_dc computes them
* find_mu -> calc_mu to match API for other functions
 2014-12-06 21:12:27 +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
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
5eaa27a946 Merge simple_point_dens_mat and density_gf into a single function density_matrix 
density_matrix takes as argument method == using_gf or using_point_integration
 2014-11-16 18:08:54 +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
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
cd64a89311 Moved hamiltonians and set_operator_structure to pytriqs/operators. 
Also cleaned up tests accordingly.
 2014-09-27 00:10:30 +02:00
Priyanka Seth
2ff1905ce0 Changes to tests 2014-09-24 20:07:14 +02:00
aichhorn
ec21b7bba4 added test for hk converter 2014-04-03 14:37:55 +02:00
aichhorn
243c40899e cleaned Kanamori interactions and double counting, updated doc accordingly 2014-03-31 18:13:48 +02:00
Michel Ferrero
cd650884d3 Clean CMakeLists.txt 2013-08-07 16:30:09 +02:00
Olivier Parcollet
0e585ad9b4 First import. triqs 1.0 alpha1 2013-07-23 20:55:29 +02:00