def test_copy_from_dir(self):
out_name = 'FW_copy_from_dir.yaml'
fw = VaspFirework(self.input, config_file=self.config_file)
fw.copy_files_from_previous('WAVECAR', 'WAVEDER', mode='copy',
dir='../../test_files/VASP_INTERFACES_TEST_FILES',
ignore_errors=True)
fw_dic = fw.Firework.as_dict()
for i in ['created_on', 'updated_on', 'fw_id']:
del fw_dic[i]
gdic = {'name': 'vaspfw',
'spec': {'_tasks': [{'_fw_name': '{{pymatgen.io.vasp.interfaces.WriteVaspInputTask}}',
'custom_params': {'user_kpts_settings': {'kpts': [6, 6, 6],
'kpts_shift': [0, 0, 0],
'kpts_style': 'Gamma'}},
'input_set_params': {'user_incar_settings': {'ALGO': 'Normal',
'CSHIFT': 0.1,
'LOPTICS': '.TRUE.',
'NEDOS': 4096,
'SIGMA': 0.01}},
'structure': 'SiC_0.cif',
'vasp_input_set': 'MinimalVaspInputSet'},
{'_fw_name': '{{pymatgen.io.vasp.interfaces.VaspTransferTask}}',
'dir': '../../test_files/VASP_INTERFACES_TEST_FILES',
'files': ['WAVECAR', 'WAVEDER'],
'ignore_errors': True,
'mode': 'copy'},
{'_fw_name': '{{pymatgen.io.vasp.interfaces.RunCustodianTask}}',
'handler_params': {},
'handlers': []}]}}
self.assertDictEqual(fw_dic, gdic, msg=None)
def test_add_task_misc_task(self):
fw = VaspFirework(self.input, config_file=self.config_file)
fw.add_task(self.misc_task)
fw_dic = fw.Firework.as_dict()
for i in ['created_on', 'updated_on', 'fw_id']:
del fw_dic[i]
gdic = {'name': 'vaspfw',
'spec': {'_tasks': [{'_fw_name': '{{pymatgen.io.vasp.interfaces.WriteVaspInputTask}}',
'custom_params': {'user_kpts_settings': {'kpts': [6, 6, 6],
'kpts_shift': [0, 0, 0],
'kpts_style': 'Gamma'}},
'input_set_params': {'user_incar_settings': {'ALGO': 'Normal',
'CSHIFT': 0.1,
'LOPTICS': '.TRUE.',
'NEDOS': 4096,
'SIGMA': 0.01}},
'structure': 'SiC_0.cif',
'vasp_input_set': 'MinimalVaspInputSet'},
{'_fw_name': '{{pymatgen.io.vasp.interfaces.RunCustodianTask}}',
'handler_params': {},
'handlers': []},
{'_fw_name': 'ScriptTask',
'script': ["echo 'Hello World!'"],
'use_shell': True}]}}
self.assertDictEqual(fw_dic, gdic, msg=None)
material_file_name="{}_tddft.yaml".format(pf)
mname="{}_tddft".format(pf)
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]
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()
