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Commit Graph

11 Commits

Author SHA1 Message Date
Malte Schüler
ce6ff62af4 fixed tests for reading e-fermi from DOSCAR. Clean up of plovasp (prints from bugfixing 2019-11-25 09:53:05 +01:00
Malte Schüler
6b11183f4d fixed tests for incorporating kpts 2019-11-21 21:34:37 +01:00
Malte Schüler
1dd7552529 plovasp: added documentation and tests 2019-06-28 14:47:15 +02:00
Oleg Peil
14f8b1d9e1 Fixed tests affected by recent changes 2018-12-04 12:52:02 -05:00
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
Olivier Parcollet
1a0ba43f8d Continued 2018-01-22 17:37:27 -05:00
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
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
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
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