Commit c7f236b2 authored by Lauri Himanen's avatar Lauri Himanen

Renamed starReTransform to startReAction.

parent ddf01321
......@@ -116,7 +116,6 @@ class NWChemMainParser(MainHierarchicalParser):
def energy_force_pw_task(self):
return SM( " \* NWPW PSPW Calculation \*",
endAction=self.debug_end,
sections=["section_single_configuration_calculation", "section_system", "section_method"],
fixedStartValues={
"electronic_structure_method": "DFT",
......@@ -131,17 +130,17 @@ class NWChemMainParser(MainHierarchicalParser):
SM(" options:",
subMatchers=[
SM(" boundary conditions =\s+({})".format(self.regexs.word),
startReTransform=self.transform_periodicity
startReAction=self.transform_periodicity
),
SM(" electron spin =\s+(?P<x_nwchem_electron_spin_restriction>{})".format(self.regexs.word),
),
SM(" exchange-correlation =\s+({})".format(self.regexs.eol),
startReTransform=self.transform_xc
startReAction=self.transform_xc
),
]
),
SM(" total charge:\s+({})".format(self.regexs.float),
startReTransform=self.transform_total_charge,
startReAction=self.transform_total_charge,
),
SM(" supercell:",
......@@ -275,7 +274,7 @@ class NWChemMainParser(MainHierarchicalParser):
SM(" Tot. energy \(a\.u\.\):\s+{}\s+(?P<x_nwchem_qmd_step_total_energy__hartree>{})".format(self.regexs.int, self.regexs.float)),
SM(" Target temp\. \(K\) :\s+{}\s+(?P<x_nwchem_qmd_step_target_temperature__K>{})".format(self.regexs.int, self.regexs.float)),
SM(" Current temp\. \(K\) :\s+{}\s+(?P<x_nwchem_qmd_step_temperature__K>{})".format(self.regexs.int, self.regexs.float)),
SM(" Dipole \(a\.u\.\) :\s+{0}\s+({1}\s+{1}\s+{1})".format(self.regexs.int, self.regexs.float), startReTransform=self.transform_dipole)
SM(" Dipole \(a\.u\.\) :\s+{0}\s+({1}\s+{1}\s+{1})".format(self.regexs.int, self.regexs.float), startReAction=self.transform_dipole)
]
)
]
......
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