#!/usr/bin/python3
import glob
import os
import dpdata
import numpy as np
from dpdata.abacus.scf import make_unlabeled_stru
from dpdata.utils import uniq_atom_names
from dpdata.vasp import poscar as dpdata_poscar
import dpgen.generator.lib.abacus_scf as abacus_scf
A2BOHR = 1.8897261254578281
MASS_DICT = {
"H": 1.0079,
"He": 4.0026,
"Li": 6.941,
"Be": 9.0122,
"B": 10.811,
"C": 12.0107,
"N": 14.0067,
"O": 15.9994,
"F": 18.9984,
"Ne": 20.1797,
"Na": 22.9897,
"Mg": 24.305,
"Al": 26.9815,
"Si": 28.0855,
"P": 30.9738,
"S": 32.065,
"Cl": 35.453,
"K": 39.0983,
"Ar": 39.948,
"Ca": 40.078,
"Sc": 44.9559,
"Ti": 47.867,
"V": 50.9415,
"Cr": 51.9961,
"Mn": 54.938,
"Fe": 55.845,
"Ni": 58.6934,
"Co": 58.9332,
"Cu": 63.546,
"Zn": 65.39,
"Ga": 69.723,
"Ge": 72.64,
"As": 74.9216,
"Se": 78.96,
"Br": 79.904,
"Kr": 83.8,
"Rb": 85.4678,
"Sr": 87.62,
"Y": 88.9059,
"Zr": 91.224,
"Nb": 92.9064,
"Mo": 95.94,
"Tc": 98,
"Ru": 101.07,
"Rh": 102.9055,
"Pd": 106.42,
"Ag": 107.8682,
"Cd": 112.411,
"In": 114.818,
"Sn": 118.71,
"Sb": 121.76,
"I": 126.9045,
"Te": 127.6,
"Xe": 131.293,
"Cs": 132.9055,
"Ba": 137.327,
"La": 138.9055,
"Ce": 140.116,
"Pr": 140.9077,
"Nd": 144.24,
"Pm": 145,
"Sm": 150.36,
"Eu": 151.964,
"Gd": 157.25,
"Tb": 158.9253,
"Dy": 162.5,
"Ho": 164.9303,
"Er": 167.259,
"Tm": 168.9342,
"Yb": 173.04,
"Lu": 174.967,
"Hf": 178.49,
"Ta": 180.9479,
"W": 183.84,
"Re": 186.207,
"Os": 190.23,
"Ir": 192.217,
"Pt": 195.078,
"Au": 196.9665,
"Hg": 200.59,
"Tl": 204.3833,
"Pb": 207.2,
"Bi": 208.9804,
"Po": 209,
"At": 210,
"Rn": 222,
"Fr": 223,
"Ra": 226,
"Ac": 227,
"Pa": 231.0359,
"Th": 232.0381,
"Np": 237,
"U": 238.0289,
"Am": 243,
"Pu": 244,
"Cm": 247,
"Bk": 247,
"Cf": 251,
"Es": 252,
"Fm": 257,
"Md": 258,
"No": 259,
"Rf": 261,
"Lr": 262,
"Db": 262,
"Bh": 264,
"Sg": 266,
"Mt": 268,
"Rg": 272,
"Hs": 277,
}
key_words_list = [
"ATOMIC_SPECIES",
"NUMERICAL_ORBITAL",
"LATTICE_CONSTANT",
"LATTICE_VECTORS",
"ATOMIC_POSITIONS",
"NUMERICAL_DESCRIPTOR",
]
[docs]
def poscar2stru(poscar, inter_param, stru="STRU"):
"""- poscar: POSCAR for input
- inter_param: dictionary of 'interaction' from param.json
some key words for ABACUS are:
- atom_masses: a dictionary of atoms' masses
- orb_files: a dictionary of orbital files
- deepks_desc: a string of deepks descriptor file
- stru: output filename, usally is 'STRU'.
"""
# if use dpdata.System, the structure will be rotated to make cell to be lower triangular
with open(poscar) as fp:
lines = [line.rstrip("\n") for line in fp]
stru_data = dpdata_poscar.to_system_data(lines)
stru_data = uniq_atom_names(stru_data)
atom_mass = []
pseudo = None
orb = None
deepks_desc = None
if "atom_masses" not in inter_param:
atom_mass_dict = {
i: 1.0 if i not in MASS_DICT else MASS_DICT[i]
for i in stru_data["atom_names"]
}
else:
atom_mass_dict = inter_param["atom_masses"]
for atom in stru_data["atom_names"]:
assert (
atom in atom_mass_dict
), f"the mass of {atom} is not defined in interaction:atom_masses"
atom_mass.append(atom_mass_dict[atom])
if "potcars" in inter_param:
pseudo = []
for atom in stru_data["atom_names"]:
assert (
atom in inter_param["potcars"]
), f"the pseudopotential of {atom} is not defined in interaction:potcars"
pseudo.append("./pp_orb/" + inter_param["potcars"][atom].split("/")[-1])
if "orb_files" in inter_param:
orb = []
for atom in stru_data["atom_names"]:
assert (
atom in inter_param["orb_files"]
), f"orbital file of {atom} is not defined in interaction:orb_files"
orb.append("./pp_orb/" + inter_param["orb_files"][atom].split("/")[-1])
if "deepks_desc" in inter_param:
deepks_desc = "./pp_orb/{}\n".format(inter_param["deepks_desc"])
stru_string = make_unlabeled_stru(
data=stru_data,
frame_idx=0,
pp_file=pseudo,
numerical_orbital=orb,
numerical_descriptor=deepks_desc,
mass=atom_mass,
)
with open(stru, "w") as fp:
fp.write(stru_string)
[docs]
def stru_fix_atom(struf, fix_atom=[True, True, True]):
"""...
ATOMIC_POSITIONS
Cartesian #Cartesian(Unit is LATTICE_CONSTANT)
Si #Name of element
0.0 #Magnetic for this element.
2 #Number of atoms
0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z
0.25 0.25 0.25 0 0 0.
"""
fix_xyz = ["0" if i else "1" for i in fix_atom]
if os.path.isfile(struf):
with open(struf) as f1:
lines = f1.readlines()
for i in range(len(lines)):
if "ATOMIC_POSITIONS" in lines[i]:
break
i += 1
flag_read_coord_type = False
flag_read_atom_number = 2
flag_atom_number = 0
while i < len(lines):
if lines[i].strip() == "":
pass
elif lines[i].split()[0] in key_words_list:
break
elif not flag_read_coord_type:
flag_read_coord_type = True
elif flag_atom_number:
flag_atom_number -= 1
x, y, z = lines[i].split()[:3]
lines[i] = "{} {} {} {} {} {}\n".format(*tuple([x, y, z] + fix_xyz))
elif flag_read_coord_type and flag_read_atom_number:
flag_read_atom_number -= 1
elif not flag_read_atom_number:
flag_read_atom_number = 2
flag_atom_number = int(lines[i].split()[0])
i += 1
with open(struf, "w") as f1:
f1.writelines(lines)
else:
raise RuntimeError(
f"Error: Try to modify struc file {struf}, but can not find it"
)
[docs]
def stru_scale(stru_in, stru_out, scale):
with open(stru_in) as fin:
lines = fin.readlines()
for i in range(len(lines)):
if "LATTICE_CONSTANT" in lines[i]:
lines[i + 1] = str(float(lines[i + 1].strip()) * scale) + "\n"
break
with open(stru_out, "w") as f1:
f1.writelines(lines)
[docs]
def write_kpt(kptf, kptlist):
context = "K_POINTS\n0\nGamma\n"
for i in kptlist:
context += str(i) + " "
with open(kptf, "w") as f1:
f1.write(context)
[docs]
def make_kspacing_kpt(struf, kspacing):
if isinstance(kspacing, (int, float)):
kspacing = [kspacing] * 3
elif isinstance(kspacing, list) and len(kspacing) == 1:
kspacing = 3 * kspacing
assert len(kspacing) == 3, "kspacing need 3 values"
stru_data = abacus_scf.get_abacus_STRU(struf)
cell = stru_data["cells"] / abacus_scf.bohr2ang
volume = abs(cell[0].dot(np.cross(cell[1], cell[2])))
coef = [2 * np.pi / volume / i for i in kspacing]
kpt = [
max(1, int(np.linalg.norm(np.cross(cell[ixy[0]], cell[ixy[1]])) * coef[i] + 1))
for i, ixy in enumerate([[1, 2], [2, 0], [0, 1]])
]
return kpt
[docs]
def check_finished(fname):
with open(fname) as fp:
return "Total Time :" in fp.read()
[docs]
def final_stru(abacus_path):
with open(os.path.join(abacus_path, "INPUT")) as f1:
lines = f1.readlines()
suffix = "ABACUS"
calculation = "scf"
out_stru = False
for line in lines:
if "suffix" in line and line.split()[0] == "suffix":
suffix = line.split()[1]
elif "calculation" in line and line.split()[0] == "calculation":
calculation = line.split()[1]
elif "out_stru" in line and line.split()[0] == "out_stru":
out_stru = bool(line.split()[1])
logf = os.path.join(abacus_path, f"OUT.{suffix}/running_{calculation}.log")
if calculation in ["relax", "cell-relax"]:
if os.path.isfile(os.path.join(abacus_path, f"OUT.{suffix}/STRU_ION_D")):
return f"OUT.{suffix}/STRU_ION_D"
else:
# find the final name by STRU_ION*_D,
# for abacus version < v3.2.2, there has no STRU_ION_D file but has STRU_ION0_D STRU_ION1_D ... STRU_ION10_D ...
# so we need to find the last STRU_ION*_D file
stru_ions = glob.glob(
os.path.join(abacus_path, f"OUT.{suffix}/STRU_ION*_D")
)
if len(stru_ions) > 0:
# sort the file name by the number in the file name
stru_ions.sort(key=lambda x: int(x.split("_")[-2][3:]))
final_stru_ion = os.path.basename(stru_ions[-1])
return f"OUT.{suffix}/{final_stru_ion}"
else:
# if there has no STRU_ION_D, return the input STRU
return "STRU"
elif calculation == "md":
with open(logf) as f1:
lines = f1.readlines()
for i in range(1, len(lines)):
if lines[-i][1:27] == "STEP OF MOLECULAR DYNAMICS":
max_step = int(lines[-i].split()[-1])
break
return "OUT.%s/STRU_MD_%d" % (suffix, max_step)
elif calculation == "scf":
return "STRU"
else:
print(f"Unrecognized calculation type in {abacus_path}/INPUT")
return "STRU"
[docs]
def stru2Structure(struf):
from pymatgen.core.structure import Structure
stru = dpdata.System(struf, fmt="stru")
stru.to("poscar", "POSCAR.tmp")
ss = Structure.from_file("POSCAR.tmp")
os.remove("POSCAR.tmp")
return ss
[docs]
def check_stru_fixed(struf, fixed):
block = {}
with open(struf) as f1:
lines = f1.readlines()
for line in lines:
if line.strip() == "":
continue
elif line.split()[0] in key_words_list:
key = line.split()[0]
block[key] = []
else:
block[key].append(line)
i = 3
while i < len(block["ATOMIC_POSITIONS"]):
natom = int(block["ATOMIC_POSITIONS"][i])
for j in range(natom):
i += 1
for k in block["ATOMIC_POSITIONS"][i].split()[3:6]:
if fixed and bool(int(k)):
return False
elif not fixed and not bool(int(k)):
return False
i += 1
return True
[docs]
def modify_stru_path(strucf, tpath):
if tpath[-1] != "/":
tpath += "/"
with open(strucf) as f1:
lines = f1.readlines()
for i, line in enumerate(lines):
if "ATOMIC_SPECIES" in line and line.split()[0] == "ATOMIC_SPECIES":
file_numb = 2
elif (
"NUMERICAL_ORBITAL" in line and line.split()[0] == "NUMERICAL_ORBITAL"
) or (
"NUMERICAL_DESCRIPTOR" in line and line.split()[0] == "NUMERICAL_DESCRIPTOR"
):
file_numb = 0
else:
continue
for j in range(i + 1, len(lines)):
if lines[j].strip() in key_words_list:
break
elif lines[j].strip() == "":
continue
ppfile = tpath + os.path.split(lines[j].split()[file_numb])[1]
tmp_line = ""
for k in range(file_numb):
tmp_line += lines[j].split()[k] + " "
lines[j] = tmp_line + ppfile + "\n"
with open(strucf, "w") as f1:
f1.writelines(lines)
