#!python
import sys, os
import shutil
from magres.utils import find_all
cwd = sys.argv[1]
target_dir = sys.argv[2]
file_paths = find_all(cwd, ".sh") + find_all(cwd, ".cell") + find_all(cwd, ".param") + find_all(cwd, ".DAT")
for path in file_paths:
bits = path.split('/')
for i in range(len(bits)):
new_path = os.path.join(target_dir, *bits[:i])
if not os.path.isdir(new_path):
os.mkdir(new_path)
new_path = os.path.join(target_dir, *bits)
shutil.copy(path, new_path)
#!python
import yaml
import pyaml
import sys, os
from numpy import mean, std, array
from magres.utils import find_all
from magres.atoms import MagresAtoms
from castepy.utils import calc_from_path
magres_files = []
for dir in sys.argv[3:]:
magres_files += find_all(dir, '.magres')
data = yaml.load(open(sys.argv[1]))
dataset_name = sys.argv[2]
seed_map = {}
# make all the coupling expressions lists
for structure_name, structure in data['structures'].items():
couplings = structure['couplings']
for i, coupling in enumerate(couplings):
if type(coupling['index1']) is not list:
coupling['index1'] = [x.strip() for x in coupling['index1'].split(',')]
if type(coupling['index2']) is not list:
coupling['index2'] = [x.strip() for x in coupling['index2'].split(',')]
if type(coupling['expr']) is not list:
coupling['expr'] = [x.strip() for x in coupling['expr'].split(',')]
#!/usr/bin/python
import yaml
import pyaml
import sys, os
from numpy import mean, std, array
from magres.utils import find_all
from magres.atoms import MagresAtoms
from castepy.utils import calc_from_path
magres_files = []
for dir in sys.argv[3:]:
magres_files += find_all(dir, '.magres')
data = yaml.load(open(sys.argv[1]))
dataset_name = sys.argv[2]
seed_map = {}
# make all the coupling expressions lists
for structure_name, structure in data['structures'].items():
couplings = structure['couplings']
for i, coupling in enumerate(couplings):
if type(coupling['index1']) is not list:
coupling['index1'] = coupling['index1'].split(',')
if type(coupling['index2']) is not list:
coupling['index2'] = coupling['index2'].split(',')
if type(coupling['expr']) is not list:
coupling['expr'] = coupling['expr'].split(',')