def test_make_fp_vasp_from_incar(self):
## Verify if user chooses to diy VASP INCAR totally.
if os.path.isdir('iter.000000'):
shutil.rmtree('iter.000000')
with open(param_diy_file, 'r') as fp:
jdata = json.load(fp)
fp.close()
with open(machine_file, 'r') as fp:
mdata = json.load(fp)
fp.close()
md_descript = []
nsys = 2
nmd = 3
n_frame = 10
for ii in range(nsys):
tmp = []
for jj in range(nmd):
tmp.append(np.arange(0, 0.29, 0.29 / 10))
md_descript.append(tmp)
atom_types = [0, 1, 0, 1]
type_map = jdata['type_map']
_make_fake_md(0, md_descript, atom_types, type_map)
make_fp_vasp(0, jdata)
_check_sel(self, 0, jdata['fp_task_max'],
jdata['model_devi_f_trust_lo'],
jdata['model_devi_f_trust_hi'])
_check_poscars(self, 0, jdata['fp_task_max'], jdata['type_map'])
_check_incar_exists(self, 0)
_check_incar(self, 0)
_check_kpoints_exists(self, 0)
_check_kpoints(self, 0)
_check_potcar(self, 0, jdata['fp_pp_path'], jdata['fp_pp_files'])
shutil.rmtree('iter.000000')
def test_make_fp_vasp_less_sel(self):
if os.path.isdir('iter.000000') :
shutil.rmtree('iter.000000')
with open (param_file, 'r') as fp :
jdata = json.load (fp)
with open (machine_file, 'r') as fp:
mdata = json.load (fp)
md_descript = []
nsys = 1
nmd = 1
n_frame = 8
for ii in range(nsys) :
tmp = []
for jj in range(nmd) :
tmp.append(np.arange(0, 0.29, 0.29/10))
md_descript.append(tmp)
atom_types = [0, 1, 0, 1]
type_map = jdata['type_map']
_make_fake_md(0, md_descript, atom_types, type_map)
make_fp_vasp(0, jdata)
_check_sel(self, 0, jdata['fp_task_max'], jdata['model_devi_f_trust_lo'], jdata['model_devi_f_trust_hi'])
_check_poscars(self, 0, jdata['fp_task_max'], jdata['type_map'])
_check_incar_exists(self, 0)
_check_incar(self, 0)
_check_potcar(self, 0, jdata['fp_pp_path'], jdata['fp_pp_files'])
shutil.rmtree('iter.000000')