dft_tools/python/converters/vasp/test/_inpconf/example.cfg

[General]
BASENAME = test_base
EFERMI = 0.1

[Group 1]
SHELLS = 1 2
EMIN = -7.6
EMAX = 3.0

[Group 2]
SHELLS = 3
EMIN = -1.6
EMAX = 2.0

[Shell 1]
LSHELL = 2
IONS = 5..8

[Shell 2]
LSHELL = 1
IONS = 1..4

RTRANSFORM = 0.0  1.0  0.0
             1.0  0.0  0.0
             0.0  0.0  1.0

[Shell 3]
LSHELL = 3
IONS = 1..4
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			`[General]`
Added the parser of section [General] Parsing of two optional parameters (BASENAME and EFERMI) from section [General] from the config-file is implemented. If this section is not found the parameters are set to their default values, which is 'vasp' for BASENAME and nothing for EFERMI. Appropriate test is added to the 'inpconf' test suite. 2015-08-12 12:10:31 +02:00			`BASENAME = test_base`
			`EFERMI = 0.1`
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
			`[Group 1]`
			`SHELLS = 1 2`
			`EMIN = -7.6`
			`EMAX = 3.0`

			`[Group 2]`
			`SHELLS = 3`
			`EMIN = -1.6`
			`EMAX = 2.0`

			`[Shell 1]`
			`LSHELL = 2`
			`IONS = 5..8`

			`[Shell 2]`
			`LSHELL = 1`
			`IONS = 1..4`

			`RTRANSFORM = 0.0 1.0 0.0`
			`1.0 0.0 0.0`
			`0.0 0.0 1.0`

			`[Shell 3]`
			`LSHELL = 3`
			`IONS = 1..4`