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88 Commits

Author SHA1 Message Date
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
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
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
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