def test_kpts(self,kw={}):
start,end,step = kw.get('start'),kw.get('end'),kw.get('step')
is_login_node,kw = run_vasp.clean_parse(kw,'is_login_node',False)
kw.pop('start');kw.pop('end');kw.pop('step')
kpts = Kpoints()
kpts_list = set()
kppa_list = []
for kppa in range(start,end,step):
kpts.automatic_density(structure=read_vasp(self.poscar),kppa=kppa)
if tuple(kpts.kpts[0]) not in kpts_list:
kpts_list.add(tuple(kpts.kpts[0]))
kppa_list.append(kppa)
idx = 0
for kppa in kppa_list:
_kw = kw.copy()
if 'style' not in _kw:
_kw.update({'kppa':kppa,'style':'auto','job_name':'test_kpts'+str(idx),'NSW':0})
prep_vasp.prep_single_vasp(poscar=self.poscar,kw=_kw)
idx += 1
for i in range(idx):
run_vasp.run_single_vasp(job_name='test_kpts'+str(i),is_login_node=is_login_node)
kpts_res = []
for ii in range(len(kppa_list)):
EV = ExtractValue(data_folder='test_kpts'+str(ii))
kpts_res.append([kppa_list[ii],EV.get_energy(),EV.get_cpu_time()])
with open('test_kpts.txt','w') as f:
f.writelines('KPTS\tEnergy\tcpu_time\n')
for line in kpts_res:
f.writelines(str(line[0])+'\t'+str(line[1])+'\t'+str(line[2])+'\n')
def test_encut(self,kw={}):
start,end,step = kw.get('start'),kw.get('end'),kw.get('step')
is_login_node,kw = run_vasp.clean_parse(kw,'is_login_node',False)
kw.pop('start');kw.pop('end');kw.pop('step')
_kw = kw.copy()
prep_vasp.write_potcar(poscar=self.poscar,kw=_kw)
with open('POTCAR') as f:
lines = f.readlines()
en_line = [i for i in lines if 'ENMAX' in i]
enmax = max([float(i.split()[2].replace(';','')) for i in en_line])
remove('POTCAR')
idx = 0
for en in np.arange(start*enmax,end*enmax,step):
_kw = kw.copy()
_kw.update({'ENCUT':int(en),'job_name':'test_encut'+str(idx),'NSW':0})
prep_vasp.prep_single_vasp(poscar=self.poscar,kw=_kw)
idx += 1
for i in range(idx):
run_vasp.run_single_vasp(job_name='test_encut'+str(i),is_login_node=is_login_node)
encut_list = []
encut = np.arange(start*enmax,end*enmax,step)
for ii in range(len(encut)):
EV = ExtractValue(data_folder='test_encut'+str(ii))
encut_list.append([encut[ii],EV.get_energy(),EV.get_cpu_time()])
with open('test_encut.txt','w') as f:
f.writelines('ENMAX\tEnergy\tcpu_time\n')
for line in encut_list:
f.writelines(str(line[0])+'\t'+str(line[1])+'\t'+str(line[2])+'\n')
def main(wd, attribute, number):
"""
Example:
pyvasp main -a gap # this can read the gap and vbm, cbm
pyvasp main -a fermi -w work_dir # this can read the fermi energy, -w is your work directory
pyvasp main -a energy # this can read the total energy
pyvasp main -a ele # this can read the electrons in your OUTCAR
pyvasp main -a ele-free # this can get electrons number of the defect-free system
pyvasp main -a Ewald # this can get the Ewald energy of your system
pyvasp main -a cpu # this can get CPU time
"""
EV = ExtractValue(wd)
if 'gap' in attribute:
get_gap(EV)
elif 'fermi' in attribute:
click.echo(EV.get_fermi())
elif 'total' in attribute.lower() or 'energy' in attribute.lower():
click.echo(EV.get_energy())
elif 'ele' in attribute.lower() and 'free' in attribute.lower():
click.echo(EV.get_Ne_defect_free())
elif 'ele' in attribute.lower() and 'free' not in attribute.lower(
) and 'static' not in attribute.lower():
click.echo(EV.get_Ne_defect())
elif 'ima' in attribute or 'ewald' in attribute.lower():
clikc.echo(EV.get_image())
elif 'elect' in attribute and 'static' in attribute:
outcar = os.path.join(wd, 'OUTCAR')
click.echo(str(number) + ' ' + str(get_ele_sta(outcar, number)))
elif 'cpu' in attribute.lower():
click.echo(EV.get_cpu_time())
def energy(wd):
EV = ExtractValue(wd)
click.echo(EV.get_energy())
def get_grd_state(job_name,start_job_num,end_job_num):
energy = []
for ii in range(start_job_num,end_job_num+1):
EV = ExtractValue(data_folder=job_name+str(ii))
energy.append(EV.get_energy())
return np.argmin(energy)