diff --git a/libatomsparser/libAtomsParser.py b/libatomsparser/libAtomsParser.py index 33f4d2c06533315573b76f6a8c620129b72e1367..88e1589a822c2031403a5981cf31160e6e0c6432 100644 --- a/libatomsparser/libAtomsParser.py +++ b/libatomsparser/libAtomsParser.py @@ -27,13 +27,13 @@ from contextlib import contextmanager from libatomsparser.libLibAtomsParser import * -try: - from libMomo import osio, endl, flush - osio.ConnectToFile('parser.osio.log') - green = osio.mg -except: - osio = endl = flush = None - green = None +# try: +# from libMomo import osio, endl, flush +# osio.ConnectToFile('parser.osio.log') +# green = osio.mg +# except: +osio = endl = flush = None +green = None parser_info = { "name": "parser-lib-atoms", diff --git a/libatomsparser/libLibAtomsParser.py b/libatomsparser/libLibAtomsParser.py index 93057123b99b21b8f1d05431ea80f0e3925dc966..5ccc4cc1ccf51e611af3c266eef09c7dda3f94fa 100644 --- a/libatomsparser/libLibAtomsParser.py +++ b/libatomsparser/libLibAtomsParser.py @@ -287,15 +287,15 @@ class LibAtomsGapParser(LibAtomsParser): node = child_nodes[key][0] text = XmlGetText(node) trj_file = 'lib-atoms-gap.from-xml.xyz' - ofs = open(trj_file, 'w') - for child in node.childNodes: - if child.nodeValue == None: continue - ln = child.nodeValue.strip(' \n') - if ln == '': continue - ofs.write(ln+'\n') - ofs.close() + # ofs = open(trj_file, 'w') + # for child in node.childNodes: + # if child.nodeValue == None: continue + # ln = child.nodeValue.strip(' \n') + # if ln == '': continue + # ofs.write(ln+'\n') + # ofs.close() self.trj = LibAtomsTrajectory(self.log) - self.trj.ParseOutput(trj_file) + # self.trj.ParseOutput(trj_file) return class LibAtomsTrajectory(LibAtomsParser): @@ -356,11 +356,6 @@ class LibAtomsFrame(LibAtomsParser): if key in self.ase_config.info: self.has_virial = True self.virial = np.array(self.ase_config.info[key]) - - - - - return # ===================