From 60f6932bd1d1a087416e7d9c1e128b01fc986fbf Mon Sep 17 00:00:00 2001 From: Logan Ward Date: Mon, 19 Feb 2018 09:39:17 -0600 Subject: [PATCH] Moved VASP-related settings to VASP parser --- dfttopif/parsers/base.py | 5 +---- dfttopif/parsers/vasp.py | 15 +++++++++++++++ 2 files changed, 16 insertions(+), 4 deletions(-) diff --git a/dfttopif/parsers/base.py b/dfttopif/parsers/base.py index 2c93ca5..c7a5b7b 100644 --- a/dfttopif/parsers/base.py +++ b/dfttopif/parsers/base.py @@ -81,9 +81,7 @@ def get_setting_functions(self): 'Spin-Orbit Coupling':'uses_SOC', 'DFT+U':'get_U_settings', 'vdW Interactions':'get_vdW_settings', - 'Pseudopotentials':'get_pp_name', - 'INCAR':'get_incar', - 'POSCAR':'get_poscar', + 'Pseudopotentials':'get_pp_name' } def get_result_functions(self): @@ -104,7 +102,6 @@ def get_result_functions(self): 'Forces': 'get_forces', 'Total force': 'get_total_force', 'Density': 'get_density', - 'OUTCAR': 'get_outcar', 'Total magnetization': 'get_total_magnetization', 'Stresses': 'get_stresses' } diff --git a/dfttopif/parsers/vasp.py b/dfttopif/parsers/vasp.py index 96df36d..cca26ae 100644 --- a/dfttopif/parsers/vasp.py +++ b/dfttopif/parsers/vasp.py @@ -41,6 +41,21 @@ def _find_file(name): self.eignval = _find_file('EIGNVAL') def get_name(self): return "VASP" + + def get_setting_functions(self): + settings = super(VaspParser, self).get_setting_functions() + settings.update({ + 'INCAR': 'get_incar', + 'POSCAR': 'get_poscar', + }) + return settings + + def get_output_functions(self): + outputs = super(VaspParser, self).get_output_functions() + outputs.update({ + 'OUTCAR': 'get_outcar', + }) + return outputs def get_output_structure(self): self.atoms = read_vasp_out(self.outcar)