Commit d7bfc62d authored by Daniel Speckhard's avatar Daniel Speckhard
Browse files

Commented Trajectory Information.

parent b3f6f3a8
...@@ -27,13 +27,13 @@ from contextlib import contextmanager ...@@ -27,13 +27,13 @@ from contextlib import contextmanager
from libatomsparser.libLibAtomsParser import * from libatomsparser.libLibAtomsParser import *
try: # try:
from libMomo import osio, endl, flush # from libMomo import osio, endl, flush
osio.ConnectToFile('parser.osio.log') # osio.ConnectToFile('parser.osio.log')
green = osio.mg # green = osio.mg
except: # except:
osio = endl = flush = None osio = endl = flush = None
green = None green = None
parser_info = { parser_info = {
"name": "parser-lib-atoms", "name": "parser-lib-atoms",
......
...@@ -287,15 +287,15 @@ class LibAtomsGapParser(LibAtomsParser): ...@@ -287,15 +287,15 @@ class LibAtomsGapParser(LibAtomsParser):
node = child_nodes[key][0] node = child_nodes[key][0]
text = XmlGetText(node) text = XmlGetText(node)
trj_file = 'lib-atoms-gap.from-xml.xyz' trj_file = 'lib-atoms-gap.from-xml.xyz'
ofs = open(trj_file, 'w') # ofs = open(trj_file, 'w')
for child in node.childNodes: # for child in node.childNodes:
if child.nodeValue == None: continue # if child.nodeValue == None: continue
ln = child.nodeValue.strip(' \n') # ln = child.nodeValue.strip(' \n')
if ln == '': continue # if ln == '': continue
ofs.write(ln+'\n') # ofs.write(ln+'\n')
ofs.close() # ofs.close()
self.trj = LibAtomsTrajectory(self.log) self.trj = LibAtomsTrajectory(self.log)
self.trj.ParseOutput(trj_file) # self.trj.ParseOutput(trj_file)
return return
class LibAtomsTrajectory(LibAtomsParser): class LibAtomsTrajectory(LibAtomsParser):
...@@ -356,11 +356,6 @@ class LibAtomsFrame(LibAtomsParser): ...@@ -356,11 +356,6 @@ class LibAtomsFrame(LibAtomsParser):
if key in self.ase_config.info: if key in self.ase_config.info:
self.has_virial = True self.has_virial = True
self.virial = np.array(self.ase_config.info[key]) self.virial = np.array(self.ase_config.info[key])
return return
# =================== # ===================
......
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