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https://github.com/triqs/dft_tools
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* Added Scenario 3 to 'test_parse_input()' (test9.cfg)
* Fixed 'parse_input()' to pass the test
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@ -374,7 +374,7 @@ class ConfigParameters:
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def find_shell_by_user_index(uindex):
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def find_shell_by_user_index(uindex):
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for ind, shell in enumerate(self.shells):
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for ind, shell in enumerate(self.shells):
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if shell['user_index'] == uindex:
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if shell['user_index'] == uindex:
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return shell
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return ind, shell
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raise KeyError
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raise KeyError
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sh_inds = []
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sh_inds = []
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@ -384,7 +384,7 @@ class ConfigParameters:
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try:
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try:
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ind, shell = find_shell_by_user_index(user_ind)
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ind, shell = find_shell_by_user_index(user_ind)
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except KeyError:
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except KeyError:
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raise Exception("Shell %i reference in group '%s' does not exist"%(user_ind, group['index']))
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raise Exception("Shell %i referenced in group '%s' does not exist"%(user_ind, group['index']))
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sh_inds.append(ind)
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sh_inds.append(ind)
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# If [Shell] section contains (potentiall conflicting) group parameters
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# If [Shell] section contains (potentiall conflicting) group parameters
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25
python/converters/vasp/test/inpconf/test9.cfg
Normal file
25
python/converters/vasp/test/inpconf/test9.cfg
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@ -0,0 +1,25 @@
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[General]
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[Group 1]
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SHELLS = 1 2
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EMIN = -7.6
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EMAX = 3.0
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[Group 2]
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SHELLS = 3
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EMIN = -1.6
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EMAX = 2.0
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[Shell 1]
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LSHELL = 2
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IONS = 5..8
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[Shell 2]
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LSHELL = 1
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IONS = 1..4
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RTRANSFORM = 0.0 1.0 0.0
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1.0 0.0 0.0
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0.0 0.0 1.0
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@ -311,6 +311,12 @@ class TestSpecialParsers(unittest.TestCase):
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with self.assertRaisesRegexp(KeyError, err_mess):
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with self.assertRaisesRegexp(KeyError, err_mess):
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conf_pars.parse_input()
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conf_pars.parse_input()
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# Scenario 3
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conf_pars = ConfigParameters('test9.cfg')
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err_mess = "Shell 3 referenced in"
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with self.assertRaisesRegexp(Exception, err_mess):
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conf_pars.parse_input()
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