def cmpt_equi(task_type, jdata, mdata):
conf_dir = jdata['conf_dir']
stable = jdata['store_stable']
#vasp
if task_type == "vasp":
n, e, v = cmpt_00_equi.comput_vasp_nev(jdata, conf_dir, stable)
#lammps
elif task_type in lammps_task_type:
n, e, v = cmpt_00_equi.comput_lmp_nev(conf_dir, task_type, stable)
else:
raise RuntimeError("unknow task %s, something wrong" % task_type)
print('conf_dir:\t EpA(eV) VpA(A^3)')
print("%s\t %8.4f %7.3f " % (conf_dir, e, v))
def cmpt_equi(task_type,jdata,mdata):
conf_dir=jdata['conf_dir']
cmpt_shift=jdata['alloy_shift']
#vasp
if task_type=="vasp":
n, e, v, s = cmpt_00_equi.comput_vasp_nev(jdata, conf_dir,cmpt_shift)
#lammps
elif task_type in lammps_task_type:
n, e, v, s = cmpt_00_equi.comput_lmp_nev(conf_dir, task_type,cmpt_shift)
else :
raise RuntimeError ("unknow task %s, something wrong" % task_type)
if cmpt_shift:
print('conf_dir:\t EpA(eV) VpA(A^3) ener_shift(eV)')
print("%s\t %8.4f %7.3f %8.4f" % (conf_dir, e, v, s))
else:
print('conf_dir:\t EpA(eV) VpA(A^3)')
print("%s\t %8.4f %7.3f " % (conf_dir, e, v))
def cmpt_equi(task_type, jdata, mdata):
conf_dir = jdata['conf_dir']
stable = jdata['store_stable']
#vasp
if task_type == "vasp":
vn, ve, vv = cmpt_00_equi.comput_vasp_nev(jdata, conf_dir, stable)
print('conf_dir:\t EpA(eV) VpA(A^3)')
print("%s\t %8.4f %7.3f " % (conf_dir, ve, vv))
#deepmd
elif task_type == "deepmd":
ln, le, lv = cmpt_00_equi.comput_lmp_nev(conf_dir, 'deepmd', stable)
print('conf_dir:\t EpA(eV) VpA(A^3)')
print("%s\t %8.4f %7.3f " % (conf_dir, le, lv))
#meam
elif task_type == "meam":
ln, le, lv = cmpt_00_equi.comput_lmp_nev(conf_dir, 'meam', stable)
print('conf_dir:\t EpA(eV) VpA(A^3)')
print("%s\t %8.4f %7.3f " % (conf_dir, le, lv))
else:
raise RuntimeError("unknow task %s, something wrong" % task_type)