def save(self, filename=None): if filename == None: if self._setting != None: self.filename = self._setting.get(self.type()+'Input') QEInput.save(self) else: QEInput.save(self, filename)
def save(self, filename=None): if filename == None: if self._setting != None: self.filename = self._setting.get(self.type() + 'Input') QEInput.save(self) else: QEInput.save(self, filename)
def test_qeinput_save(self): fname = "temp.in" input = QEInput(config=fixtures.textMain) input.save(fname) self.assertTrue(filecmp.cmp(fname, "ref.in")) try: os.remove(fname) except OSError: pass # Doesn't exist
def save(self, fname=None): """Writes/updates structure into PW config file, if the file does not exist, new one will be created""" if fname != None: filename = fname self.lattice.save(filename) qeConf = QEInput(fname) qeConf.parse() else: filename = self.filename self.lattice.save(filename) qeConf = self.qeConf self.updatePWInput(qeConf) qeConf.save(filename)
def save(self, fname = None): """Will save the lattice either into its own file or into supplied with fname. It will also create all relevant sections/cards""" from os.path import exists if fname != None: filename = fname if not exists(filename): f = open(filename, 'w') qeConf = QEInput(fname) qeConf.parse() else: qeConf = self.qeConf filename = qeConf.filename self.updatePWInput(qeConf) qeConf.save(filename)
def save(self, fname=None): """Will save the lattice either into its own file or into supplied with fname. It will also create all relevant sections/cards""" from os.path import exists if fname != None: filename = fname if not exists(filename): f = open(filename, 'w') qeConf = QEInput(fname) qeConf.parse() else: qeConf = self.qeConf filename = qeConf.filename self.updatePWInput(qeConf) qeConf.save(filename)
def write(self, filename=None, format="pwinput"): """Save structure to file in the specified format format -- structure formats 'pwinput' ( pw.x input, default), 'pwoutput' (pw.x output), 'bratoms', 'cif', 'discus', 'pdb', 'pdffit', 'rawxyz', 'xcfg', 'xyz' No return value. """ if format == "pwinput": self._qeInput.update(forceUpdate=True) if filename == None: filename = self._qeInput.filename input = QEInput(config=self._qeInput.toString(), type='pw') input.save(filename=filename) else: self.matter().write(filename=filename, format=format) return
def write(self, filename = None, format = "pwinput"): """Save structure to file in the specified format format -- structure formats 'pwinput' ( pw.x input, default), 'pwoutput' (pw.x output), 'bratoms', 'cif', 'discus', 'pdb', 'pdffit', 'rawxyz', 'xcfg', 'xyz' No return value. """ if format == "pwinput": self._qeInput.update( forceUpdate = True ) if filename == None: filename = self._qeInput.filename input = QEInput(config = self._qeInput.toString(), type='pw') input.save( filename = filename) else: self.matter().write( filename = filename, format = format ) return