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run_tests.py
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378 lines (329 loc) · 11.4 KB
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from __future__ import print_function
from cif2crystal import Cif2Crystal
from xyz2crystal import Xyz2Crystal
from runcrystal import RunCrystal, RunProperties, NewRunProperties
from runqwalk import Crystal2QWalk, NewCrystal2QWalk,\
QWalkVarianceOptimize, QWalkRunVMC
from copy import deepcopy
import job_control as jc
import process_record as pr
import os
import json
#import check_results
import veritas as ver
results = []
baseroot = "agtest_"
default_job = jc.default_job_record("si/si.cif")
default_job['dft']['functional']['hybrid'] = 0
default_job['dft']['basis']=[0.2,2,2]
default_job['dft']['tolinteg']=[6,6,6,6,14]
default_job['dft']['edifftol'] = 6
default_job['dft']['kmesh']=[4,4,4]
default_job['dft']['spin_polarized']=False
default_job['qmc']['vmc']['optimizer'] = ['none']
default_job['qmc']['vmc']['nblock'] = 100
default_job['qmc']['vmc']['target_error'] = 0.01
default_job['qmc']['kpoints']='all'
##############################################
# Simple Si calculation.
# Set defaults.
checking_this = True
base = baseroot + "si_"
element_list = [
Cif2Crystal(),
RunCrystal(
submitter=ver.LocalVeritasCrystalSubmitter(
nn=1,np=8,time="20:00:00",queue="batch")),
RunProperties(
submitter=ver.LocalVeritasPropertiesSubmitter(
nn=1,np=1,time="20:00:00",queue="batch")),
Crystal2QWalk(),
#QWalkVarianceOptimize(
# submitter=ver.LocalVeritasQwalkSubmitter(
# nn=1,np=8,time="20:00:00",queue="batch")),
QWalkRunVMC(
submitter=ver.LocalVeritasQwalkSubmitter(
nn=1,np=8,time="20:00:00",queue="batch"))
]
ref_job = deepcopy(default_job)
ref_job['control']['id'] = base+"ref"
if checking_this:
results.append(jc.execute(ref_job,element_list))
element_list[2] = \
NewRunProperties(
submitter=ver.LocalVeritasPropertiesSubmitter(
nn=1,np=1,time="20:00:00",queue="batch"))
element_list[3] = NewCrystal2QWalk()
test_job = deepcopy(default_job)
test_job['control']['id'] = base+"test"
test_job['dft']['restart_from'] = "../"+base+"ref"+"/fort.79"
if checking_this:
results.append(jc.execute(test_job,element_list))
##############################################
# Supercell Si calculation.
checking_this = False
base = baseroot + "sup_"
element_list = [
Cif2Crystal(),
RunCrystal(
submitter=ver.LocalVeritasCrystalSubmitter(
nn=1,np=8,time="20:00:00",queue="batch")),
RunProperties(
submitter=ver.LocalVeritasPropertiesSubmitter(
nn=1,np=1,time="20:00:00",queue="batch")),
Crystal2QWalk(),
#QWalkVarianceOptimize(
# submitter=ver.LocalVeritasQwalkSubmitter(
# nn=1,np=8,time="20:00:00",queue="batch")),
QWalkRunVMC(
submitter=ver.LocalVeritasQwalkSubmitter(
nn=1,np=8,time="20:00:00",queue="batch"))
]
cur_job = deepcopy(default_job)
cur_job['supercell'] = [[2,0,0],[0,2,0],[0,0,2]]
cur_job['dft']['kmesh']=[3,3,3] # ensures one complex.
ref_job = deepcopy(cur_job)
ref_job['control']['id'] = base+"ref"
if checking_this:
results.append(jc.execute(ref_job,element_list))
element_list[2] = \
NewRunProperties(
submitter=ver.LocalVeritasPropertiesSubmitter(
nn=1,np=1,time="20:00:00",queue="batch"))
element_list[3] = NewCrystal2QWalk()
test_job = deepcopy(cur_job)
test_job['control']['id'] = base+"test"
test_job['dft']['restart_from'] = "../"+base+"ref"+"/fort.79"
if checking_this:
results.append(jc.execute(test_job,element_list))
##############################################
# GaAs calculation (two different atoms).
checking_this = True
base = baseroot + "gaas_"
element_list = [
Cif2Crystal(),
RunCrystal(
submitter=ver.LocalVeritasCrystalSubmitter(
nn=1,np=8,time="20:00:00",queue="batch")),
RunProperties(
submitter=ver.LocalVeritasPropertiesSubmitter(
nn=1,np=1,time="20:00:00",queue="batch")),
Crystal2QWalk(),
#QWalkVarianceOptimize(
# submitter=ver.LocalVeritasQwalkSubmitter(
# nn=1,np=8,time="20:00:00",queue="batch")),
QWalkRunVMC(
submitter=ver.LocalVeritasQwalkSubmitter(
nn=1,np=8,time="20:00:00",queue="batch"))
]
cur_job = deepcopy(default_job)
cur_job['cif'] = open("gaas/GaAs.cif",'r').read()
cur_job['dft']['kmesh']=[3,3,3]
ref_job = deepcopy(cur_job)
ref_job['control']['id'] = base+"ref"
if checking_this:
results.append(jc.execute(ref_job,element_list))
element_list[2] = \
NewRunProperties(
submitter=ver.LocalVeritasPropertiesSubmitter(
nn=1,np=1,time="20:00:00",queue="batch"))
element_list[3] = NewCrystal2QWalk()
test_job = deepcopy(cur_job)
test_job['control']['id'] = base+"test"
test_job['dft']['restart_from'] = "../"+base+"ref"+"/fort.79"
if checking_this:
results.append(jc.execute(test_job,element_list))
##############################################
# Fe calculation (Spin enabled).
checking_this = True
base = baseroot + "fe_"
element_list = [
Cif2Crystal(),
RunCrystal(
submitter=ver.LocalVeritasCrystalSubmitter(
nn=1,np=8,time="20:00:00",queue="batch")),
RunProperties(
submitter=ver.LocalVeritasPropertiesSubmitter(
nn=1,np=1,time="20:00:00",queue="batch")),
Crystal2QWalk(),
#QWalkVarianceOptimize(
# submitter=ver.LocalVeritasQwalkSubmitter(
# nn=1,np=8,time="20:00:00",queue="batch")),
QWalkRunVMC(
submitter=ver.LocalVeritasQwalkSubmitter(
nn=1,np=8,time="20:00:00",queue="batch"))
]
cur_job = deepcopy(default_job)
cur_job['cif'] = open("Fe.cif",'r').read()
cur_job['dft']['kmesh']=[3,3,3]
cur_job['dft']['spin_polarized']=True
cur_job['dft']['initial_spin'] = [1]
cur_job['qmc']['vmc']['target_error'] = 0.02
cur_job['total_spin'] = 2
ref_job = deepcopy(cur_job)
ref_job['control']['id'] = base+"ref"
if checking_this:
results.append(jc.execute(ref_job,element_list))
element_list[2] = \
NewRunProperties(
submitter=ver.LocalVeritasPropertiesSubmitter(
nn=1,np=1,time="20:00:00",queue="batch"))
element_list[3] = NewCrystal2QWalk()
test_job = deepcopy(cur_job)
test_job['control']['id'] = base+"test"
test_job['dft']['restart_from'] = "../"+base+"ref"+"/fort.79"
if checking_this:
results.append(jc.execute(test_job,element_list))
##############################################
# KMnF3 calculation (Spin enabled).
checking_this = True
base = baseroot + "kmnf3_"
element_list = [
Cif2Crystal(),
RunCrystal(
submitter=ver.LocalVeritasCrystalSubmitter(
nn=1,np=8,time="120:00:00",queue="batch")),
RunProperties(
submitter=ver.LocalVeritasPropertiesSubmitter(
nn=1,np=1,time="120:00:00",queue="batch")),
Crystal2QWalk(),
#QWalkVarianceOptimize(
# submitter=ver.LocalVeritasQwalkSubmitter(
# nn=1,np=8,time="20:00:00",queue="batch")),
QWalkRunVMC(
submitter=ver.LocalVeritasQwalkSubmitter(
nn=1,np=8,time="120:00:00",queue="batch"))
]
cur_job = deepcopy(default_job)
cur_job['cif'] = open("KMnF3.cif",'r').read()
cur_job['dft']['kmesh']=[3,3,3]
cur_job['dft']['spin_polarized']=True
cur_job['dft']['initial_spin'] = [0,1,0,0,0]
cur_job['qmc']['vmc']['target_error'] = 0.05
cur_job['total_spin'] = 5
ref_job = deepcopy(cur_job)
ref_job['control']['id'] = base+"ref"
if checking_this:
results.append(jc.execute(ref_job,element_list))
element_list[2] = \
NewRunProperties(
submitter=ver.LocalVeritasPropertiesSubmitter(
nn=1,np=1,time="120:00:00",queue="batch"))
element_list[3] = NewCrystal2QWalk()
test_job = deepcopy(cur_job)
test_job['control']['id'] = base+"test"
test_job['dft']['restart_from'] = "../"+base+"ref"+"/fort.79"
if checking_this:
results.append(jc.execute(test_job,element_list))
##############################################
# MnO calculation (Antiferromagnetic, expensive).
checking_this = False
base = baseroot + "mno_"
element_list = [
Cif2Crystal(),
RunCrystal(
submitter=ver.LocalVeritasCrystalSubmitter(
nn=1,np=8,time="120:00:00",queue="batch")),
RunProperties(
submitter=ver.LocalVeritasPropertiesSubmitter(
nn=1,np=1,time="120:00:00",queue="batch")),
Crystal2QWalk(),
#QWalkVarianceOptimize(
# submitter=ver.LocalVeritasQwalkSubmitter(
# nn=1,np=8,time="20:00:00",queue="batch")),
QWalkRunVMC(
submitter=ver.LocalVeritasQwalkSubmitter(
nn=1,np=8,time="120:00:00",queue="batch"))
]
cur_job = deepcopy(default_job)
cur_job['cif'] = open("mno/MnO.cif",'r').read()
cur_job['supercell'] = [[2,0,0],[0,2,0],[0,0,2]]
cur_job['dft']['initial_spin'] = [1,1,1,-1,1,-1,-1,-1,0,0,0,0,0,0,0,0]
cur_job['dft']['kmesh']=[3,3,3]
cur_job['dft']['spin_polarized']=True
cur_job['qmc']['vmc']['target_error'] = 0.05
ref_job = deepcopy(cur_job)
ref_job['control']['id'] = base+"ref"
if checking_this:
results.append(jc.execute(ref_job,element_list))
element_list[2] = \
NewRunProperties(
submitter=ver.LocalVeritasPropertiesSubmitter(
nn=1,np=1,time="120:00:00",queue="batch"))
element_list[3] = NewCrystal2QWalk()
test_job = deepcopy(cur_job)
test_job['control']['id'] = base+"test"
test_job['dft']['restart_from'] = "../"+base+"ref"+"/fort.79"
if checking_this:
results.append(jc.execute(test_job,element_list))
##############################################
# CO (molecule).
checking_this = True
base = baseroot + "co_"
element_list = [
Xyz2Crystal(),
RunCrystal(
submitter=ver.LocalVeritasCrystalSubmitter(
nn=1,np=8,time="20:00:00",queue="batch")),
RunProperties(
submitter=ver.LocalVeritasPropertiesSubmitter(
nn=1,np=1,time="20:00:00",queue="batch")),
Crystal2QWalk(),
#QWalkVarianceOptimize(
# submitter=ver.LocalVeritasQwalkSubmitter(
# nn=1,np=8,time="20:00:00",queue="batch")),
QWalkRunVMC(
submitter=ver.LocalVeritasQwalkSubmitter(
nn=1,np=8,time="20:00:00",queue="batch"))
]
cur_job = deepcopy(default_job)
del cur_job['cif']
cur_job['xyz'] = open("CO.xyz",'r').read()
cur_job['qmc']['vmc']['target_error'] = 0.005
ref_job = deepcopy(cur_job)
ref_job['control']['id'] = base+"ref"
if checking_this:
results.append(jc.execute(ref_job,element_list))
element_list[2] = \
NewRunProperties(
submitter=ver.LocalVeritasPropertiesSubmitter(
nn=1,np=1,time="20:00:00",queue="batch"))
element_list[3] = NewCrystal2QWalk()
test_job = deepcopy(cur_job)
test_job['control']['id'] = base+"test"
test_job['dft']['restart_from'] = "../"+base+"ref"+"/fort.79"
if checking_this:
results.append(jc.execute(test_job,element_list))
##############################################
# Graphene (2-d system)
checking_this = True
base = baseroot + "graphene_"
element_list = [
QWalkRunVMC(
submitter=ver.LocalVeritasQwalkSubmitter(
nn=1,np=8,time="20:00:00",queue="batch"))
]
cur_job['qmc']['vmc']['target_error'] = 0.01
ref_job = deepcopy(cur_job)
ref_job['control']['id'] = base+"ref"
if checking_this:
results.append(jc.execute(ref_job,element_list))
test_job = deepcopy(cur_job)
test_job['control']['id'] = base+"test"
if checking_this:
results.append(jc.execute(test_job,element_list))
###############################################
# Gather and export.
data = []
for result in results:
data.append(pr.process_record(result))
json.dump(data,open("test_results.json",'w'))
#print("~~~~~~~~~~~~~~~~~~~~~~")
#print("Checking results...")
#try:
# check_results.perform_check("test_results.json")
#except KeyError:
# print("KeyError occured, maybe no calculations have finished yet?")
#except IndexError:
# print("IndexError occured, maybe only one type of calculation has finished yet?")
#print("======================")