"""calypso as model devi engine:
1. gen_structures
2. analysis
3. model devi.
"""
import glob
import os
import random
import shutil
import sys
from itertools import combinations
from pathlib import Path
import dpdata
from ase.io.trajectory import Trajectory
from ase.io.vasp import write_vasp
from packaging.version import Version
from dpgen import dlog
from dpgen.dispatcher.Dispatcher import make_submission
from dpgen.generator.lib.parse_calypso import _parse_calypso_input
from dpgen.generator.lib.utils import create_path, make_iter_name
train_name = "00.train"
model_devi_name = "01.model_devi"
fp_name = "02.fp"
calypso_run_opt_name = "gen_stru_analy"
calypso_model_devi_name = "model_devi_results"
[docs]
def gen_structures(
iter_index, jdata, mdata, caly_run_path, current_idx, length_of_caly_runopt_list
):
# run calypso
# vsc means generate elemental, binary and ternary at the same time
vsc = jdata.get("vsc", False) # take CALYPSO as confs generator
model_devi_group_size = mdata["model_devi_group_size"]
model_devi_resources = mdata["model_devi_resources"]
api_version = mdata.get("api_version", "1.0")
iter_name = make_iter_name(iter_index)
work_path = os.path.join(iter_name, model_devi_name)
assert os.path.isdir(work_path)
calypso_run_opt_path = caly_run_path
calypso_model_devi_path = os.path.join(work_path, calypso_model_devi_name)
calypso_path = mdata.get("model_devi_calypso_path")
# calypso_input_path = jdata.get('calypso_input_path')
all_models = glob.glob(os.path.join(calypso_run_opt_path, "graph*pb"))
model_names = [os.path.basename(ii) for ii in all_models]
deepmdkit_python = mdata.get("model_devi_deepmdkit_python")
command = (
f"{deepmdkit_python} calypso_run_opt.py 1>> model_devi.log 2>> model_devi.log"
)
# command = "%s calypso_run_opt.py %s 1>> model_devi.log 2>> model_devi.log" % (deepmdkit_python,os.path.abspath(calypso_run_opt_path))
# command += " || %s check_outcar.py %s " % (deepmdkit_python,os.path.abspath(calypso_run_opt_path))
command += f" || {deepmdkit_python} check_outcar.py "
commands = [command]
cwd = os.getcwd()
os.chdir(calypso_run_opt_path)
forward_files = ["POSCAR", "calypso_run_opt.py", "check_outcar.py", "input.dat"]
backward_files = ["OUTCAR", "CONTCAR", "traj.traj", "model_devi.log"]
run_calypso = calypso_path + "/calypso.x | tee log"
if not vsc:
Lpickup = _parse_calypso_input("PickUp", ".")
PickUpStep = _parse_calypso_input("PickStep", ".")
if os.path.exists(f"tag_pickup_{str(PickUpStep)}"):
dlog.info(f"caution! tag_pickup_{str(PickUpStep)} exists!")
Lpickup = "F"
if Lpickup == "T":
ftag = open(f"tag_pickup_{str(PickUpStep)}", "w")
ftag.close()
os.remove("step")
fstep = open("step", "w")
fstep.write("%12s" % str(PickUpStep))
fstep.close()
else:
PickUpStep = 1
try:
os.mkdir("opt")
except Exception:
pass
popsize = int(_parse_calypso_input("PopSize", "."))
maxstep = int(_parse_calypso_input("MaxStep", "."))
for ii in range(int(PickUpStep) - 1, maxstep + 1):
dlog.info(f"CALYPSO step {ii}")
if ii == maxstep:
os.system(f"{run_calypso}")
break
# run calypso
os.system(f"{run_calypso}")
for pop in range(ii * int(popsize), (ii + 1) * int(popsize)):
try:
os.mkdir("task.%03d" % pop)
except Exception:
shutil.rmtree("task.%03d" % pop)
os.mkdir("task.%03d" % pop)
shutil.copyfile(
"calypso_run_opt.py",
os.path.join("task.%03d" % pop, "calypso_run_opt.py"),
)
shutil.copyfile(
"check_outcar.py",
os.path.join("task.%03d" % pop, "check_outcar.py"),
)
shutil.copyfile(
f"POSCAR_{str(pop - ii * int(popsize) + 1)}",
os.path.join("task.%03d" % (pop), "POSCAR"),
)
shutil.copyfile(
"input.dat", os.path.join("task.%03d" % pop, "input.dat")
)
# for iii in range(1,popsize+1):
# shutil.copyfile('POSCAR_%s'%str(iii),os.path.join('task.%03d'%(iii-1),'POSCAR'))
all_task = glob.glob("task.*")
all_task.sort()
run_tasks_ = all_task
run_tasks = [os.path.basename(ii) for ii in run_tasks_]
if Version(api_version) < Version("1.0"):
raise RuntimeError(
f"API version {api_version} has been removed. Please upgrade to 1.0."
)
elif Version(api_version) >= Version("1.0"):
os.chdir(cwd)
submission = make_submission(
mdata["model_devi_machine"],
mdata["model_devi_resources"],
commands=commands,
work_path=calypso_run_opt_path,
run_tasks=run_tasks,
group_size=model_devi_group_size,
forward_common_files=model_names,
forward_files=forward_files,
backward_files=backward_files,
outlog="model_devi.log",
errlog="model_devi.log",
)
submission.run_submission()
os.chdir(calypso_run_opt_path)
sstep = os.path.join("opt", str(ii))
os.mkdir(sstep)
if not os.path.exists("traj"):
os.mkdir("traj")
for jjj in range(ii * int(popsize), (ii + 1) * int(popsize)):
# to opt directory
shutil.copyfile(
f"POSCAR_{str(jjj + 1 - ii * int(popsize))}",
os.path.join(sstep, f"POSCAR_{str(jjj + 1 - ii * int(popsize))}"),
)
shutil.copyfile(
os.path.join("task.%03d" % (jjj), "OUTCAR"),
os.path.join(sstep, f"OUTCAR_{str(jjj + 1 - ii * int(popsize))}"),
)
shutil.copyfile(
os.path.join("task.%03d" % (jjj), "CONTCAR"),
os.path.join(sstep, f"CONTCAR_{str(jjj + 1 - ii * int(popsize))}"),
)
# to run calypso directory
shutil.copyfile(
os.path.join("task.%03d" % (jjj), "OUTCAR"),
f"OUTCAR_{str(jjj + 1 - ii * int(popsize))}",
)
shutil.copyfile(
os.path.join("task.%03d" % (jjj), "CONTCAR"),
f"CONTCAR_{str(jjj + 1 - ii * int(popsize))}",
)
# to traj
shutil.copyfile(
os.path.join("task.%03d" % (jjj), "traj.traj"),
os.path.join("traj", f"{str(jjj + 1)}.traj"),
)
tlist = glob.glob("task.*")
for t in tlist:
shutil.rmtree(t)
else:
# --------------------------------------------------------------
type_map = jdata["type_map"]
how_many_spec = len(type_map)
if how_many_spec == 1:
dlog.info("vsc mode can not work in one-element situation")
sys.exit()
comp_temp = list(map(list, list(combinations(type_map, 1))))
for hms in range(2, how_many_spec + 1):
# comp_temp = [['Mg'],['Al'],['Cu'],['Mg','Al'],['Mg','Cu'],['Al','Cu'],['Mg','Al','Cu']]
comp_temp.extend(list(map(list, list(combinations(type_map, hms)))))
component = []
for comp_temp_ in comp_temp:
component.append(
"".join(comp_temp_)
) # component = ['Mg','Al','Cu','MgAl','MgCu','AlCu','MgAlCu']
dlog.info(component)
# calypso_input_path = jdata.get('calypso_input_path')
pwd = os.getcwd()
if len(glob.glob(f"input.dat.{component[0]}.*")) != 0:
os.system("for i in input.dat.*;do mv $i ${i%.*};done")
for idx, com in enumerate(component):
if not os.path.exists(com):
os.mkdir(com)
# shutil.copyfile(os.path.join(calypso_input_path,'input.dat.%s'%com),os.path.join(com,'input.dat'))
shutil.copyfile(f"input.dat.{com}", os.path.join(com, "input.dat"))
os.chdir(com)
os.system(run_calypso)
os.chdir(pwd)
shutil.copyfile(f"input.dat.{component[-1]}", "input.dat")
name_list = Path(".").glob("*/POSCAR_*")
for idx, name in enumerate(name_list):
shutil.copyfile(name, "POSCAR_%s" % (idx + 1))
try:
os.mkdir("task.%04d" % (idx + 1))
except Exception:
shutil.rmtree("task.%04d" % (idx + 1))
os.mkdir("task.%04d" % (idx + 1))
shutil.copyfile(
"calypso_run_opt.py",
os.path.join("task.%04d" % (idx + 1), "calypso_run_opt.py"),
)
shutil.copyfile(
"check_outcar.py",
os.path.join("task.%04d" % (idx + 1), "check_outcar.py"),
)
shutil.copyfile(
f"POSCAR_{str(idx + 1)}",
os.path.join("task.%04d" % (idx + 1), "POSCAR"),
)
shutil.copyfile(
"input.dat", os.path.join("task.%04d" % (idx + 1), "input.dat")
)
# sys.exit()
all_task = glob.glob("task.*")
all_task.sort()
run_tasks_ = all_task
run_tasks = [os.path.basename(ii) for ii in run_tasks_]
if Version(api_version) < Version("1.0"):
raise RuntimeError(
f"API version {api_version} has been removed. Please upgrade to 1.0."
)
elif Version(api_version) >= Version("1.0"):
os.chdir(cwd)
submission = make_submission(
mdata["model_devi_machine"],
mdata["model_devi_resources"],
commands=commands,
work_path=calypso_run_opt_path,
run_tasks=run_tasks,
group_size=model_devi_group_size,
forward_common_files=model_names,
forward_files=forward_files,
backward_files=backward_files,
outlog="model_devi.log",
errlog="model_devi.log",
)
submission.run_submission()
os.chdir(calypso_run_opt_path)
os.mkdir("opt")
if not os.path.exists("traj"):
os.mkdir("traj")
for jjj in range(len(all_task)):
# to opt directory
shutil.copyfile(
f"POSCAR_{str(jjj + 1)}",
os.path.join("opt", f"POSCAR_{str(jjj + 1)}"),
)
shutil.copyfile(
os.path.join("task.%04d" % (jjj + 1), "OUTCAR"),
os.path.join("opt", f"OUTCAR_{str(jjj + 1)}"),
)
shutil.copyfile(
os.path.join("task.%04d" % (jjj + 1), "CONTCAR"),
os.path.join("opt", f"CONTCAR_{str(jjj + 1)}"),
)
# to run calypso directory
shutil.copyfile(
os.path.join("task.%04d" % (jjj + 1), "OUTCAR"),
f"OUTCAR_{str(jjj + 1)}",
)
shutil.copyfile(
os.path.join("task.%04d" % (jjj + 1), "CONTCAR"),
f"CONTCAR_{str(jjj + 1)}",
)
# to traj
shutil.copyfile(
os.path.join("task.%04d" % (jjj + 1), "traj.traj"),
os.path.join("traj", f"{str(jjj + 1)}.traj"),
)
tlist = glob.glob("task.*")
for t in tlist:
shutil.rmtree(t)
# --------------------------------------------------------------
if current_idx < length_of_caly_runopt_list - 1:
tobewrite = f"1 {str(current_idx + 1)}\n"
elif current_idx == length_of_caly_runopt_list - 1:
tobewrite = "2\n"
os.chdir(cwd)
os.chdir(work_path)
f = open("record.calypso", "a+")
f.write(tobewrite)
f.close()
os.chdir(cwd)
[docs]
def gen_main(iter_index, jdata, mdata, caly_run_opt_list, gen_idx):
iter_name = make_iter_name(iter_index)
work_path = os.path.join(iter_name, model_devi_name)
current_gen_path = os.path.join(
work_path, "%s.%03d" % (calypso_run_opt_name, int(gen_idx))
)
if current_gen_path not in caly_run_opt_list:
dlog.info(
f"current gen path {current_gen_path} not in caly run opt list {caly_run_opt_list}"
)
sys.exit()
indice = caly_run_opt_list.index(current_gen_path)
for iidx, temp_path in enumerate(caly_run_opt_list):
if iidx >= indice:
gen_structures(
iter_index, jdata, mdata, temp_path, iidx, len(caly_run_opt_list)
)
[docs]
def analysis(iter_index, jdata, calypso_model_devi_path):
# Analysis
ms = dpdata.MultiSystems(type_map=jdata["type_map"])
cwd = os.getcwd()
iter_name = make_iter_name(iter_index)
work_path = os.path.join(iter_name, model_devi_name)
deepmd_data_path = os.path.join(work_path, "confs", "deepmd")
traj_pos_path = os.path.join(work_path, "confs", "traj_confs")
create_path(deepmd_data_path)
create_path(traj_pos_path)
# trajs to be model devi
# traj_path = os.path.join(calypso_run_opt_path,'traj')
# traj_list = glob.glob(traj_path+'/*.traj')
# 'gen_struc_analy.000/traj/*.traj' 'gen_struc_analy.001/traj/*.traj' 'gen_struc_analy.002/traj/*.traj'
traj_list = glob.glob(f"{work_path}/*/traj/*.traj")
# read poscar from traj file in confs/traj/*.traj
record_traj_num = 0
for traj_name in traj_list:
traj_num = os.path.basename(traj_name).split(".")[0]
press_num = traj_name.split("/")[-3].split(".")[-1]
trajs_origin = Trajectory(traj_name)
record_traj_num += len(trajs_origin)
if len(trajs_origin) >= 20:
trajs = [trajs_origin[iii] for iii in [4, 9, -10, -5, -1]]
elif 5 <= len(trajs_origin) < 20:
trajs = [
trajs_origin[random.randint(1, len(trajs_origin) - 1)]
for iii in range(4)
]
trajs.append(trajs[-1])
elif 3 <= len(trajs_origin) < 5:
trajs = [trajs_origin[round((len(trajs_origin) - 1) / 2)]]
trajs.append(trajs[-1])
elif len(trajs_origin) == 2:
trajs = [trajs_origin[0], trajs_origin[-1]]
elif len(trajs_origin) == 1:
trajs = [trajs_origin[0]]
else:
pass
for idx, traj in enumerate(trajs):
write_vasp(
os.path.join(
traj_pos_path,
"%d.%03d.%03d.poscar" % (int(press_num), int(traj_num), int(idx)),
),
traj,
)
traj_pos_list = glob.glob(traj_pos_path + "/*.poscar")
for npos in traj_pos_list:
try:
ms.append(dpdata.System(npos, type_map=jdata["type_map"]))
except Exception as e:
dlog.info(npos, "failed : ", e)
if len(ms) == 0:
dlog.info("too little confs, ")
raise RuntimeError(
"no confs found in Analysis part and this should not happen!"
)
if os.path.exists(deepmd_data_path):
shutil.rmtree(deepmd_data_path)
ms.to_deepmd_raw(deepmd_data_path)
ms.to_deepmd_npy(deepmd_data_path)
split_lists = glob.glob(os.path.join(deepmd_data_path, "*"))
for i, split_list in enumerate(split_lists):
strus_path = os.path.join(calypso_model_devi_path, "%03d.structures" % i)
if not os.path.exists(strus_path):
shutil.copytree(split_list, strus_path)
else:
shutil.rmtree(strus_path)
shutil.copytree(split_list, strus_path)
os.chdir(cwd)
os.chdir(work_path)
f = open("record.calypso", "a+")
f.write("3\n")
f.close()
os.chdir(cwd)
[docs]
def run_calypso_model_devi(iter_index, jdata, mdata):
dlog.info("start running CALYPSO")
iter_name = make_iter_name(iter_index)
work_path = os.path.join(iter_name, model_devi_name)
assert os.path.isdir(work_path)
calypso_model_devi_path = os.path.join(work_path, calypso_model_devi_name)
_caly_run_opt_list = glob.glob(
os.path.join(work_path, f"{str(calypso_run_opt_name)}.*")
)
caly_run_opt_list = _caly_run_opt_list.copy()
# check if gen_struc_analy.000.bk000 in caly_run_opt_list
for temp_value in _caly_run_opt_list:
if "bk" in temp_value:
caly_run_opt_list.remove(temp_value)
caly_run_opt_list.sort()
cwd = os.getcwd()
record_calypso_path = os.path.join(work_path, "record.calypso")
while True:
if not os.path.exists(record_calypso_path):
f = open(record_calypso_path, "w")
f.write("1 0\n")
lines = ["1 0\n"]
f.close()
else:
f = open(record_calypso_path)
lines = f.readlines()
f.close()
if lines[-1].strip().strip("\n").split()[0] == "1":
# Gen Structures
gen_index = lines[-1].strip().strip("\n").split()[1]
gen_main(iter_index, jdata, mdata, caly_run_opt_list, gen_index)
elif lines[-1].strip().strip("\n") == "2":
# Analysis & to deepmd/raw
analysis(iter_index, jdata, calypso_model_devi_path)
elif lines[-1].strip().strip("\n") == "3":
# Model Devi
_calypso_run_opt_path = os.path.abspath(caly_run_opt_list[0])
all_models = glob.glob(os.path.join(_calypso_run_opt_path, "graph*pb"))
cwd = os.getcwd()
os.chdir(calypso_model_devi_path)
args = " ".join(
[
"calypso_run_model_devi.py",
"--all_models",
" ".join(all_models),
"--type_map",
" ".join(jdata.get("type_map")),
]
)
deepmdkit_python = mdata.get("model_devi_deepmdkit_python")
os.system(f"{deepmdkit_python} {args} ")
# Modd(iter_index,calypso_model_devi_path,all_models,jdata)
os.chdir(cwd)
elif lines[-1].strip().strip("\n") == "4":
dlog.info("Model Devi is done.")
# return
break
