mirror of
https://github.com/triqs/dft_tools
synced 2024-12-22 20:34:38 +01:00
fixed py tests for vasp converter not running, fixed test imports, rm plocar_io test (not used)
This commit is contained in:
Alexander Hampel
parent
e15e3232f6
commit
7ce4316bbc
@ -1,19 +1,19 @@
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# load triqs helper to set up tests
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set(all_tests
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atm
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converter
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inpconf
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plotools
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proj_group
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proj_shell
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vaspio
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atm
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plotools
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converter
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)
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FILE(COPY ${all_tests} DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
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FILE(COPY run_suite.py DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
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foreach(test_name ${all_tests})
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add_test(NAME Py_${test_name} COMMAND ${TRIQS_PYTHON_EXECUTABLE} run_suite.py ${t})
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add_test(NAME Py_vasp_${test_name} COMMAND ${TRIQS_PYTHON_EXECUTABLE} run_suite.py ${test_name})
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set_property(TEST Py_${test_name} APPEND PROPERTY ENVIRONMENT PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD})
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endforeach()
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@ -2,10 +2,10 @@ r"""
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Tests of 'parse_general()' defined in ConfigParameters class
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"""
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import os
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from . import rpath
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import rpath
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_rpath = os.path.dirname(rpath.__file__) + '/'
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from . import arraytest
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import arraytest
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import numpy as np
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from triqs_dft_tools.converters.plovasp.inpconf import ConfigParameters
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@ -2,10 +2,10 @@ r"""
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Tests of 'parse_groups()' defined in ConfigParameters class
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"""
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import os
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from . import rpath
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import rpath
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_rpath = os.path.dirname(rpath.__file__) + '/'
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from . import arraytest
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import arraytest
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import numpy as np
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from triqs_dft_tools.converters.plovasp.inpconf import ConfigParameters
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@ -2,10 +2,10 @@ r"""
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Tests of 'parse_input()' defined in ConfigParameters class
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"""
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import os
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from . import rpath
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import rpath
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_rpath = os.path.dirname(rpath.__file__) + '/'
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from . import arraytest
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import arraytest
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import numpy as np
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from triqs_dft_tools.converters.plovasp.inpconf import ConfigParameters
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@ -2,10 +2,10 @@ r"""
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Tests of 'parse_parameter_set()' defined in ConfigParameters class
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"""
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import os
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from . import rpath
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import rpath
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_rpath = os.path.dirname(rpath.__file__) + '/'
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from . import arraytest
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import arraytest
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import numpy as np
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from triqs_dft_tools.converters.plovasp.inpconf import ConfigParameters
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@ -2,10 +2,10 @@ r"""
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Tests of 'parse_shells()' defined in ConfigParameters class
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"""
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import os
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from . import rpath
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import rpath
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_rpath = os.path.dirname(rpath.__file__) + '/'
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from . import arraytest
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import arraytest
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import numpy as np
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from triqs_dft_tools.converters.plovasp.inpconf import ConfigParameters
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@ -2,10 +2,10 @@ r"""
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Tests of special parseres defined in ConfigParameters class
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"""
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import os
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from . import rpath
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import rpath
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_rpath = os.path.dirname(rpath.__file__) + '/'
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from . import arraytest
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import arraytest
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import numpy as np
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from triqs_dft_tools.converters.plovasp.inpconf import ConfigParameters
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2
test/python/plovasp/plocar_io/.gitignore
vendored
2
test/python/plovasp/plocar_io/.gitignore
vendored
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*.pyc
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*.test
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||||
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Binary file not shown.
@ -1,56 +0,0 @@
|
||||
r"""
|
||||
Module defining a custom TestCase with extra functionality.
|
||||
"""
|
||||
|
||||
import unittest
|
||||
import numpy as np
|
||||
import difflib
|
||||
|
||||
class MyTestCase(unittest.TestCase):
|
||||
"""
|
||||
Custom TestCase class supporting additional equality checks:
|
||||
- numpy array equality
|
||||
- file equality
|
||||
"""
|
||||
def __init__(self, *args, **kwargs):
|
||||
"""
|
||||
Initializes a custom equality function for comparing numpy arrays.
|
||||
"""
|
||||
super(MyTestCase, self).__init__(*args, **kwargs)
|
||||
self.addTypeEqualityFunc(np.ndarray, self.is_arrays_equal)
|
||||
|
||||
def is_arrays_equal(self, arr1, arr2, msg=None):
|
||||
"""
|
||||
Raises self.failureException is arrays arr1 and arr2
|
||||
are not equal.
|
||||
"""
|
||||
if not np.allclose(arr1, arr2):
|
||||
raise self.failureException(msg)
|
||||
|
||||
def assertFileEqual(self, file1, file2):
|
||||
"""
|
||||
Compares two files using difflib.
|
||||
Empty lines are ignored.
|
||||
Files are assumed to be relatively small, otherwise
|
||||
the data is truncated.
|
||||
"""
|
||||
MAX_SIZE = 100000
|
||||
with open(file1, 'r') as f1:
|
||||
str1 = f1.read(MAX_SIZE)
|
||||
with open(file2, 'r') as f2:
|
||||
str2 = f2.read(MAX_SIZE)
|
||||
#
|
||||
# Make a diff
|
||||
#
|
||||
# Remove empty lines
|
||||
lstr1 = [s for s in str1.splitlines(True) if s.strip() != '']
|
||||
lstr2 = [s for s in str2.splitlines(True) if s.strip() != '']
|
||||
# diff
|
||||
delta = difflib.unified_diff(lstr1, lstr2)
|
||||
# combine delta's to a string
|
||||
diff = ''.join(delta)
|
||||
# if 'diff' is non-empty, files are different
|
||||
if diff:
|
||||
return self.fail("Files '%s' and '%s' differ"%(file1, file2))
|
||||
|
||||
|
||||
@ -1,93 +0,0 @@
|
||||
r"""
|
||||
Tests of 'read_plocar()' from module 'plocar_io.c_plocar_io'
|
||||
"""
|
||||
import mytest
|
||||
import numpy as np
|
||||
from triqs_dft_tools.plocar_io.c_plocar_io import read_plocar
|
||||
|
||||
################################################################################
|
||||
#
|
||||
# TestFileIO
|
||||
#
|
||||
################################################################################
|
||||
class TestFileIO(mytest.MyTestCase):
|
||||
"""
|
||||
Function:
|
||||
|
||||
def read_plocar(filename)
|
||||
|
||||
Scenarios:
|
||||
|
||||
- **if** file PLOCAR does not exist **raise** IOError
|
||||
- **if** PLOCAR is truncated **raise** IOError
|
||||
- **if** the precision flag is not 4 or 8 **raise** ValueError
|
||||
- **if** PLOCAR with prec=8 is read **compare** the output
|
||||
- **if** PLOCAR with prec=4 is read **compare** the output
|
||||
"""
|
||||
# Scenario 1
|
||||
def test_no_plocar(self):
|
||||
err_mess = "Error opening xPLOCAR"
|
||||
with self.assertRaisesRegex(IOError, err_mess):
|
||||
read_plocar('xPLOCAR')
|
||||
|
||||
# Scenario 2
|
||||
def test_end_of_file(self):
|
||||
err_mess = "End-of-file reading"
|
||||
with self.assertRaisesRegex(IOError, err_mess):
|
||||
read_plocar('PLOCAR.trunc')
|
||||
|
||||
# Scenario 3
|
||||
def test_wrong_prec(self):
|
||||
err_mess = "only 'prec = 4, 8' are supported"
|
||||
with self.assertRaisesRegex(ValueError, err_mess):
|
||||
read_plocar('PLOCAR.noprec')
|
||||
|
||||
# Scenario 4
|
||||
def test_plocar_prec8(self):
|
||||
pars, plo, ferw = read_plocar('PLOCAR.prec8')
|
||||
nion, ns, nk, nb, nlm = plo.shape
|
||||
|
||||
test_file = 'PLOCAR.prec8.out.test'
|
||||
with open(test_file, 'wt') as f:
|
||||
f.write(" nlm =%5i\n"%(nlm))
|
||||
ion = 1
|
||||
isp = 1
|
||||
for ik in range(nk):
|
||||
for ib in range(nb):
|
||||
f.write("%5i%5i%5i%5i%10.5f\n"%(ion, isp, ik+1, ib+1, ferw[0, 0, ik, ib]))
|
||||
for ilm in range(nlm):
|
||||
p = plo[0, 0, ik, ib, ilm]
|
||||
f.write("%5i%15.7f%15.7f\n"%(ilm+1, p.real, p.imag))
|
||||
|
||||
expected_file = 'PLOCAR.prec8.out'
|
||||
self.assertFileEqual(test_file, expected_file)
|
||||
|
||||
# Scenario 5
|
||||
def test_plocar_example(self):
|
||||
pars, plo, ferw = read_plocar('PLOCAR.example')
|
||||
nion, ns, nk, nb, nlm = plo.shape
|
||||
|
||||
self.assertEqual(pars['nion'], nion)
|
||||
self.assertEqual(pars['ns'], ns)
|
||||
self.assertEqual(pars['nk'], nk)
|
||||
self.assertEqual(pars['nb'], nb)
|
||||
|
||||
test_file = 'PLOCAR.example.out.test'
|
||||
with open(test_file, 'wt') as f:
|
||||
f.write("pars: %s\n"%(pars))
|
||||
for ion in range(nion):
|
||||
for isp in range(ns):
|
||||
for ik in range(nk):
|
||||
for ib in range(nb):
|
||||
f.write("%5i%5i%5i%5i %s\n"%(ion+1, isp+1, ik+1, ib+1,
|
||||
ferw[ion, isp, ik, ib]))
|
||||
for ilm in range(nlm):
|
||||
p = plo[ion, isp, ik, ib, ilm]
|
||||
f.write("%5i %s\n"%(ilm+1, p))
|
||||
|
||||
expected_file = 'PLOCAR.example.out'
|
||||
self.assertFileEqual(test_file, expected_file)
|
||||
|
||||
|
||||
|
||||
|
||||
@ -1,10 +0,0 @@
|
||||
r"""
|
||||
Test suite for module `plocar_io`.
|
||||
"""
|
||||
import unittest
|
||||
|
||||
if __name__ == '__main__':
|
||||
suite = unittest.TestLoader().discover('./')
|
||||
unittest.TextTestRunner(verbosity=2, buffer=True).run(suite)
|
||||
# unittest.TextTestRunner(verbosity=2, buffer=False).run(suite)
|
||||
|
||||
0
test/python/plovasp/plotools/__init__.py
Normal file
0
test/python/plovasp/plotools/__init__.py
Normal file
@ -3,7 +3,7 @@ import triqs_dft_tools.converters.plovasp.vaspio
|
||||
from triqs_dft_tools.converters.plovasp.inpconf import ConfigParameters
|
||||
from triqs_dft_tools.converters.plovasp.plotools import check_data_consistency
|
||||
from triqs_dft_tools.converters.plovasp.elstruct import ElectronicStructure
|
||||
from . import mytest
|
||||
import mytest
|
||||
|
||||
################################################################################
|
||||
#
|
||||
|
||||
@ -1,13 +1,13 @@
|
||||
|
||||
import os
|
||||
from . import rpath
|
||||
import rpath
|
||||
_rpath = os.path.dirname(rpath.__file__) + '/'
|
||||
|
||||
import numpy as np
|
||||
from triqs_dft_tools.converters.plovasp.inpconf import ConfigParameters
|
||||
from triqs_dft_tools.converters.plovasp.proj_shell import ProjectorShell
|
||||
from triqs_dft_tools.converters.plovasp.proj_group import ProjectorGroup
|
||||
from . import mytest
|
||||
import mytest
|
||||
|
||||
################################################################################
|
||||
#
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
|
||||
import os
|
||||
from . import rpath
|
||||
import rpath
|
||||
_rpath = os.path.dirname(rpath.__file__) + '/'
|
||||
|
||||
import numpy as np
|
||||
@ -10,7 +10,7 @@ from triqs_dft_tools.converters.plovasp.inpconf import ConfigParameters
|
||||
from triqs_dft_tools.converters.plovasp.proj_shell import ProjectorShell
|
||||
from triqs_dft_tools.converters.plovasp.proj_group import ProjectorGroup
|
||||
from h5 import HDFArchive
|
||||
from . import mytest
|
||||
import mytest
|
||||
|
||||
################################################################################
|
||||
#
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
|
||||
import os
|
||||
from . import rpath
|
||||
import rpath
|
||||
_rpath = os.path.dirname(rpath.__file__) + '/'
|
||||
|
||||
import numpy as np
|
||||
@ -10,7 +10,7 @@ from triqs_dft_tools.converters.plovasp.inpconf import ConfigParameters
|
||||
from triqs_dft_tools.converters.plovasp.proj_shell import ProjectorShell
|
||||
from triqs_dft_tools.converters.plovasp.proj_group import ProjectorGroup
|
||||
from h5 import HDFArchive
|
||||
from . import mytest
|
||||
import mytest
|
||||
|
||||
################################################################################
|
||||
#
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
|
||||
import os
|
||||
from . import rpath
|
||||
import rpath
|
||||
_rpath = os.path.dirname(rpath.__file__) + '/'
|
||||
|
||||
import numpy as np
|
||||
@ -9,7 +9,7 @@ from triqs_dft_tools.converters.plovasp.elstruct import ElectronicStructure
|
||||
from triqs_dft_tools.converters.plovasp.inpconf import ConfigParameters
|
||||
from triqs_dft_tools.converters.plovasp.proj_shell import ProjectorShell
|
||||
from triqs_dft_tools.converters.plovasp.proj_group import ProjectorGroup
|
||||
from . import mytest
|
||||
import mytest
|
||||
|
||||
################################################################################
|
||||
#
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
|
||||
import os
|
||||
from . import rpath
|
||||
import rpath
|
||||
_rpath = os.path.dirname(rpath.__file__) + '/'
|
||||
|
||||
import numpy as np
|
||||
@ -10,7 +10,7 @@ from triqs_dft_tools.converters.plovasp.inpconf import ConfigParameters
|
||||
from triqs_dft_tools.converters.plovasp.proj_shell import ProjectorShell
|
||||
from triqs_dft_tools.converters.plovasp.proj_group import ProjectorGroup
|
||||
from h5 import HDFArchive
|
||||
from . import mytest
|
||||
import mytest
|
||||
|
||||
################################################################################
|
||||
#
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
|
||||
import os
|
||||
from . import rpath
|
||||
import rpath
|
||||
_rpath = os.path.dirname(rpath.__file__) + '/'
|
||||
|
||||
import numpy as np
|
||||
@ -9,7 +9,7 @@ from triqs_dft_tools.converters.plovasp.elstruct import ElectronicStructure
|
||||
from triqs_dft_tools.converters.plovasp.inpconf import ConfigParameters
|
||||
from triqs_dft_tools.converters.plovasp.proj_shell import ProjectorShell
|
||||
from triqs_dft_tools.converters.plovasp.proj_group import ProjectorGroup
|
||||
from . import mytest
|
||||
import mytest
|
||||
|
||||
################################################################################
|
||||
#
|
||||
|
||||
@ -2,10 +2,10 @@ r"""
|
||||
Tests for class 'Doscar' from module 'vaspio'
|
||||
"""
|
||||
import os
|
||||
from . import rpath
|
||||
import rpath
|
||||
_rpath = os.path.dirname(rpath.__file__) + '/'
|
||||
|
||||
from . import mytest
|
||||
import mytest
|
||||
import numpy as np
|
||||
from triqs_dft_tools.converters.plovasp.vaspio import Doscar
|
||||
|
||||
|
||||
@ -2,10 +2,10 @@ r"""
|
||||
Tests for class 'Eigneval' from module 'vaspio'
|
||||
"""
|
||||
import os
|
||||
from . import rpath
|
||||
import rpath
|
||||
_rpath = os.path.dirname(rpath.__file__) + '/'
|
||||
|
||||
from . import mytest
|
||||
import mytest
|
||||
import numpy as np
|
||||
from triqs_dft_tools.converters.plovasp.vaspio import Eigenval
|
||||
|
||||
|
||||
@ -2,10 +2,10 @@ r"""
|
||||
Tests for class 'Ibzkpt' from module 'vaspio'
|
||||
"""
|
||||
import os
|
||||
from . import rpath
|
||||
import rpath
|
||||
_rpath = os.path.dirname(rpath.__file__) + '/'
|
||||
|
||||
from . import mytest
|
||||
import mytest
|
||||
import numpy as np
|
||||
from triqs_dft_tools.converters.plovasp.vaspio import Kpoints
|
||||
|
||||
|
||||
@ -2,10 +2,10 @@ r"""
|
||||
Tests for class 'Poscar' from module 'vaspio'
|
||||
"""
|
||||
import os
|
||||
from . import rpath
|
||||
import rpath
|
||||
_rpath = os.path.dirname(rpath.__file__) + '/'
|
||||
|
||||
from . import mytest
|
||||
import mytest
|
||||
import numpy as np
|
||||
from triqs_dft_tools.converters.plovasp.vaspio import Poscar
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user