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dft_tools/test/plovasp/plotools/test_consistency.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
Continued
2018-01-22 23:34:20 +01:00
import converters.plovasp.vaspio
from converters.plovasp.inpconf import ConfigParameters
from converters.plovasp.plotools import check_data_consistency
from converters.plovasp.elstruct import ElectronicStructure
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 mytest
################################################################################
#
# TestDataConsistency
#
################################################################################
class TestDataConsistency(mytest.MyTestCase):
"""
Function:
Added consistency check for projected shells Added a check to 'check_data_consistency()' that verifies that each shell contains only one sort of ions. Also added a non-functioning test (implementation is commented) for the function. It requires a full set of VASP files for an example with multiple atom sorts.
2015-09-16 11:40:01 +02:00
def check_data_consistency(pars, el_struct)
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
Scenarios:
Added consistency check for projected shells Added a check to 'check_data_consistency()' that verifies that each shell contains only one sort of ions. Also added a non-functioning test (implementation is commented) for the function. It requires a full set of VASP files for an example with multiple atom sorts.
2015-09-16 11:40:01 +02:00
- **if** a shell contains ions of different types **raise** AssertionError
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
"""
# Scenario 1
Added consistency check for projected shells Added a check to 'check_data_consistency()' that verifies that each shell contains only one sort of ions. Also added a non-functioning test (implementation is commented) for the function. It requires a full set of VASP files for an example with multiple atom sorts.
2015-09-16 11:40:01 +02:00
def test_shell_ion_types(self):
pass
# conf_file = 'wrong_shell.cfg'
# pars = ConfigParameters(conf_file)
# pars.parse_input()
# vasp_data = vaspio.VaspData('./', read_all=False)
# vasp_data.poscar.from_file('./', poscar_filename='POSCAR.complex')
# el_strct = ElectronicStructure(vasp_data)
#
# print pars.shells
# print vasp_data.poscar.type_of_ion
#
# err_mess = "Each projected shell must"
# with self.assertRaisesRegexp(Exception, err_mess):
# check_data_consistency(pars, el_struct)
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
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