Hermann Schnait
3d0adafad2
Modified test-reference files to changed degshells when picking gf-struct
2019-07-18 14:15:35 +02:00
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