def test_user_friendly_custom_incar(self): input = VaspInputInterface(s=self.mol_file, config_file=self.config_file) input.LOPTICS=False input.ALGO='Exact' input.EDIFF=1e-05 input.kpts=[8,8,8] input.kpts_shift=[1,0,0] inp_dic = input.input.as_dict() cdic = {u'_fw_name': '{{pymatgen.io.vasp.interfaces.WriteVaspInputTask}}', 'custom_params': {'user_kpts_settings': {'kpts': [8, 8, 8], 'kpts_shift': [1, 0, 0], 'kpts_style': 'Gamma'}}, 'input_set_params': {'user_incar_settings': {'ALGO': 'Exact', 'CSHIFT': 0.1, 'EDIFF': 1e-05, 'LOPTICS': False, 'NEDOS': 4096, 'SIGMA': 0.01}}, 'structure': self.mol_file, 'vasp_input_set': 'MinimalVaspInputSet'} self.assertDictEqual(inp_dic, cdic, msg=None)
print "creating VASP jobs specifications in ",material_file_name # and make it dependent on the number of cores ncores=512 kpar_dft=32 kpar_chi=32 ncore_per_kpoint_dft=ncores/kpar_dft ncore_per_kpoint_chi=ncores/kpar_chi remainder=ncore_per_kpoint_dft%ncore_per_kpoint_chi fw1_task1=ScriptTask.from_str("pwd") fw1=VaspFirework(fw1_task1,name=mname) # standard DFT first vasp1=VaspInputInterface(s) nelect=vasp1.get_nelect() nbands=nelect*3/2 remainder=nbands%ncore_per_kpoint_dft add=ncore_per_kpoint_dft-remainder nbands=int(nbands+add) vasp1.ALGO='Normal' vasp1.KPAR=kpar_dft vasp1.NBANDS=nbands vasp1.NEDOS=4096 vasp1.kpts_style='Gamma' vasp1.kpts=[6,6,6] vasp1.kpts_shift=[0,0,0] fw1.add_task(vasp1) fw1.add_handler('FrozenJobErrorHandler')
import os import sys import string import json import inspect from pymatgen import Structure from fireworks import Firework, Workflow, LaunchPad from pymatgen.io.vasp.interfaces import VaspInputInterface, VaspFirework, VaspWorkflow # get structure from Crystallographic Information File (CIF) s = Structure.from_file('./mp-33088_Cr2FeO4.cif') input=VaspInputInterface(s) input.NEDOS=2000 # override default or add INCAR parameter # Dump VASP Input into current directory for inspection input.write_input() # Complete definition of Firework Task(s) and add to # Firework task=VaspFirework(input) # Save specification to yaml file for later inspection # or manual add to launchpad with lpad script task.to_file("simple_task.yaml") # Adds single Firework to launchpad database task.add_fw_to_launchpad()
def test_get_nelect_from_interface(self): input = VaspInputInterface(s=self.mol_file, config_file=self.config_file) nelect = input.get_nelect() self.assertEqual(nelect, 8.0, msg=None)