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Method MultiSystem.from_dir support type_map && sorted glob.glob #102

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Merged
amcadmus merged 1 commit into from
Jun 5, 2020
Merged

Method MultiSystem.from_dir support type_map && sorted glob.glob #102

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4 changes: 2 additions & 2 deletions dpdata/deepmd/comp.py
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Original file line number Diff line number Diff line change
Expand Up @@ -22,7 +22,7 @@ def to_system_data(folder,
# data is empty
data = load_type(folder, type_map = type_map)
data['orig'] = np.zeros([3])
sets = glob.glob(os.path.join(folder, 'set.*'))
sets = sorted(glob.glob(os.path.join(folder, 'set.*')))
all_cells = []
all_coords = []
all_eners = []
Expand Down Expand Up @@ -61,7 +61,7 @@ def dump(folder,
comp_prec = np.float32,
remove_sets = True) :
os.makedirs(folder, exist_ok = True)
sets = glob.glob(os.path.join(folder, 'set.*'))
sets = sorted(glob.glob(os.path.join(folder, 'set.*')))
if len(sets) > 0:
if remove_sets :
for ii in sets :
Expand Down
10 changes: 5 additions & 5 deletions dpdata/system.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1037,8 +1037,8 @@ def has_virial(self) :

@register_from_funcs.register_funcs('cp2k/aimd_output')
def from_cp2k_aimd_output(self, file_dir):
xyz_file=glob.glob("{}/*pos*.xyz".format(file_dir))[0]
log_file=glob.glob("{}/*.log".format(file_dir))[0]
xyz_file=sorted(glob.glob("{}/*pos*.xyz".format(file_dir)))[0]
log_file=sorted(glob.glob("{}/*.log".format(file_dir)))[0]
for info_dict in Cp2kSystems(log_file, xyz_file):
l = LabeledSystem(data=info_dict)
self.append(l)
Expand Down Expand Up @@ -1380,11 +1380,11 @@ def from_file(cls,file_name,fmt):
return multi_systems

@classmethod
def from_dir(cls,dir_name, file_name, fmt='auto'):
def from_dir(cls,dir_name, file_name, fmt='auto', type_map=None):
multi_systems = cls()
target_file_list = glob.glob('./{}/**/{}'.format(dir_name, file_name), recursive=True)
target_file_list = sorted(glob.glob('./{}/**/{}'.format(dir_name, file_name), recursive=True))
for target_file in target_file_list:
multi_systems.append(LabeledSystem(file_name=target_file, fmt=fmt))
multi_systems.append(LabeledSystem(file_name=target_file, fmt=fmt, type_map=type_map))
return multi_systems


Expand Down