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dft_tools/test/python/plovasp/vaspio/test_doscar.py

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Restructed test directory The names of the test suites have been prefixed with an underscore to avoid name conflicts with corresponding modules. Also an attempt to make a scan of all tests has been made by creating a 'test_all.py' script that is supposed to discover all test cases and run them. Unfortunately, this does not work as expected because many tests use input files assumed to be found in the current directory, which is not true if the tests are run from a different (parent) directory. This can be fixed by either forcing the change of directory (but it seems that 'unittest' does not have this functionality) or prepending input file names with the current module directory.
2015-08-10 11:32:08 +02:00
r"""
Tests for class 'Doscar' from module 'vaspio'
"""
Fixed 'vaspio' tests Added 'rpath.py' module to determine the current directory. Also fixed the test example for EIGENVAL: VASP 5.4 uses a format with Fermi weights output (unlike previous versions).
2015-10-16 11:52:33 +02:00
import os
synchronize dfttools with app4triqs structure * moved the plovasp C++ code to c++/triqs_dft_tools/converters/vasp * added global header triqs_dft_tools/triqs_dft_tools.hpp * python dir based on single cmakelist file * registered C++ tests for plovasp * corrected imports for py3 tests for plovasp * corrected block order in sigma_from_file and srvo3_Gloc * exchanged ref files for sigma_from_file, srvo3_Gloc, SrVO3.ref.h5 * moved vasp converter bash scripts from dir shells to bin dir
2020-06-10 17:45:53 +02:00
from . import rpath
Fixed 'vaspio' tests Added 'rpath.py' module to determine the current directory. Also fixed the test example for EIGENVAL: VASP 5.4 uses a format with Fermi weights output (unlike previous versions).
2015-10-16 11:52:33 +02:00
_rpath = os.path.dirname(rpath.__file__) + '/'
synchronize dfttools with app4triqs structure * moved the plovasp C++ code to c++/triqs_dft_tools/converters/vasp * added global header triqs_dft_tools/triqs_dft_tools.hpp * python dir based on single cmakelist file * registered C++ tests for plovasp * corrected imports for py3 tests for plovasp * corrected block order in sigma_from_file and srvo3_Gloc * exchanged ref files for sigma_from_file, srvo3_Gloc, SrVO3.ref.h5 * moved vasp converter bash scripts from dir shells to bin dir
2020-06-10 17:45:53 +02:00
from . import mytest
Restructed test directory The names of the test suites have been prefixed with an underscore to avoid name conflicts with corresponding modules. Also an attempt to make a scan of all tests has been made by creating a 'test_all.py' script that is supposed to discover all test cases and run them. Unfortunately, this does not work as expected because many tests use input files assumed to be found in the current directory, which is not true if the tests are run from a different (parent) directory. This can be fixed by either forcing the change of directory (but it seems that 'unittest' does not have this functionality) or prepending input file names with the current module directory.
2015-08-10 11:32:08 +02:00
import numpy as np
change python build directory so that we can use the real include in the tests
2018-09-06 13:48:24 +02:00
from triqs_dft_tools.converters.plovasp.vaspio import Doscar
Restructed test directory The names of the test suites have been prefixed with an underscore to avoid name conflicts with corresponding modules. Also an attempt to make a scan of all tests has been made by creating a 'test_all.py' script that is supposed to discover all test cases and run them. Unfortunately, this does not work as expected because many tests use input files assumed to be found in the current directory, which is not true if the tests are run from a different (parent) directory. This can be fixed by either forcing the change of directory (but it seems that 'unittest' does not have this functionality) or prepending input file names with the current module directory.
2015-08-10 11:32:08 +02:00
################################################################################
#
# TestDoscar
#
################################################################################
class TestDoscar(mytest.MyTestCase):
"""
Function:
def Doscar.from_file(vasp_dir, dos_filename)
Scenarios:
- correct DOSCAR file
"""
# Scenario 1
def test_example(self):
filename = 'DOSCAR.example'
doscar = Doscar()
Fixed 'vaspio' tests Added 'rpath.py' module to determine the current directory. Also fixed the test example for EIGENVAL: VASP 5.4 uses a format with Fermi weights output (unlike previous versions).
2015-10-16 11:52:33 +02:00
doscar.from_file(vasp_dir=_rpath, dos_filename=filename)
Restructed test directory The names of the test suites have been prefixed with an underscore to avoid name conflicts with corresponding modules. Also an attempt to make a scan of all tests has been made by creating a 'test_all.py' script that is supposed to discover all test cases and run them. Unfortunately, this does not work as expected because many tests use input files assumed to be found in the current directory, which is not true if the tests are run from a different (parent) directory. This can be fixed by either forcing the change of directory (but it seems that 'unittest' does not have this functionality) or prepending input file names with the current module directory.
2015-08-10 11:32:08 +02:00
test_efermi = doscar.efermi
expected = 5.84395237
self.assertAlmostEqual(test_efermi, expected)
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