def _createFCMfield(obj): # a new field for force_constant_matrix doc = lc.document(title='force constant matrix', Class='force-constant-matrix-input-container') from luban.content.FormTextField import FormTextField # left and right sp = doc.splitter() left = sp.section(Class='force-constant-matrix') right = sp.section(Class='force-constant-matrix-constraints-section') # left is grid for the matrix grid = lc.grid(); left.add(grid) fcm = obj.force_constant_matrix for i in range(3): gr = grid.row() for j in range(3): gc = gr.cell() v = fcm[i,j] w = FormTextField(value=v, name='%s_%s_%s' % ('force_constant_matrix', i, j)) gc.add(w) continue # right is the container for constraints cdoc = right.document(name='force-constant-matrix-constraints', title='constraints') return doc
def _latticeTable(self, lp): "Takes lattice parameters and returns formatted table of lattice structure" if not self._output: # No output return NONE table = QEGrid(lc.grid(Class="qe-table-forces")) table.addRow(("A", "B", "C", "cosAB", "cosAC", "cosBC")) table.addRow(self._fstr(lp)) table.setRowStyle(0, "qe-table-header-left") return table.grid()
def _latticeTable(self, lp): "Takes lattice parameters and returns formatted table of lattice structure" if not self._output: # No output return NONE table = QEGrid(lc.grid(Class="qe-table-forces")) table.addRow(("A", "B", "C", "cosAB", "cosAC", "cosBC")) table.addRow(self._fstr(lp)) table.setRowStyle(0, "qe-table-header-left") return table.grid()
def _setOptimField(self, director, table, form): "Special field: Optimization - depends on server" # Explain link visual_ = "material_simulations/espresso/link-opt" explLink = director.retrieveVisual(visual_, form=form) localdisk = FormCheckBox(name="localdisk", value=OPT_DEFAULT) diskgrid = QEGrid(lc.grid()) diskgrid.addRow((localdisk, explLink)) table.addRow(("Optimization:", diskgrid.grid()))
def _setOptimField(self, director, table, form): "Special field: Optimization - depends on server" # Explain link visual_ = "material_simulations/espresso/link-opt" explLink = director.retrieveVisual(visual_, form=form) localdisk = FormCheckBox(name="localdisk", value = OPT_DEFAULT) diskgrid = QEGrid(lc.grid()) diskgrid.addRow((localdisk, explLink)) table.addRow(("Optimization:", diskgrid.grid()))
def _position(self, poslist): "Returns formatted structure of atomic positions" # Example: poslist = [('a', [0, 0, 0]), ('b', [1, 1, 1])] if not self._output: # No output return NONE table = QEGrid(lc.grid(Class="qe-table-forces")) table.addRow(("Atom", "Coordinates")) for pl in poslist: table.addRow((pl[0], "%.2f, %.2f, %.2f" % (pl[1][0], pl[1][1], pl[1][2]))) table.setRowStyle(0, "qe-table-header-left") return table.grid()
def stress(self): "Returns formatted stress" if not self._output: # No output return NONE stress = self._outputStress() if not stress: # No stress in the output return NONE table = QEGrid(lc.grid(Class="qe-table-stress")) for s in stress: table.addRow(("%.2f %.2f %.2f" % (s[0], s[1], s[2]) )) return table.grid()
def stress(self): "Returns formatted stress" if not self._output: # No output return NONE stress = self._outputStress() if not stress: # No stress in the output return NONE table = QEGrid(lc.grid(Class="qe-table-stress")) for s in stress: table.addRow(("%.2f %.2f %.2f" % (s[0], s[1], s[2]))) return table.grid()
def _electronStructure(self, director, section): "Electron Structure" # output exists section.add(lc.paragraph(text="Electron System", Class="qe-section")) table = QEGrid(lc.grid(Class="qe-table-analysis")) section.add(table.grid()) table.addRow(('Total Energy:', self._pwresult.totalEnergy(True))) table.addRow(('Fermi Energy:', self._pwresult.fermiEnergy(True))) table.addRow(("Forces:", self._pwresult.forces())) table.addRow(("Stress (Ry/bohr^2):", self._pwresult.stress())) table.setColumnStyle(0, "qe-cell-param-analysis")
def _position(self, poslist): "Returns formatted structure of atomic positions" # Example: poslist = [('a', [0, 0, 0]), ('b', [1, 1, 1])] if not self._output: # No output return NONE table = QEGrid(lc.grid(Class="qe-table-forces")) table.addRow(("Atom", "Coordinates")) for pl in poslist: table.addRow( (pl[0], "%.2f, %.2f, %.2f" % (pl[1][0], pl[1][1], pl[1][2]))) table.setRowStyle(0, "qe-table-header-left") return table.grid()
def atomicStructure(self): "Atom mass name: mass<number>, atom pseudo potential name: pseudo<number>" atoms = QEGrid(lc.grid(Class="qe-table-atomic")) list = self._atomsList() if not list: return NONE atoms.addRow(("Atom", "Position (bohr)", "Mass (u)", "Pseudo-Potential")) for row in list: atoms.addRow((row[1], row[2], row[3], row[4])) atoms.setRowStyle(0, "qe-table-header-left") return atoms.grid()
def atomicStructure(self): "Atom mass name: mass<number>, atom pseudo potential name: pseudo<number>" atoms = QEGrid(lc.grid(Class="qe-table-atomic")) list = self._atomsList() if not list: return NONE atoms.addRow( ("Atom", "Position (bohr)", "Mass (u)", "Pseudo-Potential")) for row in list: atoms.addRow((row[1], row[2], row[3], row[4])) atoms.setRowStyle(0, "qe-table-header-left") return atoms.grid()
def forces(self): "Returns formatted force vector for each atom" if not self._output: # No output return NONE forces = self._outputForces() if not forces: # No forces in the output return NONE table = QEGrid(lc.grid(Class="qe-table-forces")) table.addRow(("Atom", "Force (Ry/bohr)")) for f in forces: table.addRow((f[1], "%.2f, %.2f, %.2f" % (f[2], f[3], f[4]) )) table.setRowStyle(0, "qe-table-header-left") return table.grid()
def forces(self): "Returns formatted force vector for each atom" if not self._output: # No output return NONE forces = self._outputForces() if not forces: # No forces in the output return NONE table = QEGrid(lc.grid(Class="qe-table-forces")) table.addRow(("Atom", "Force (Ry/bohr)")) for f in forces: table.addRow((f[1], "%.2f, %.2f, %.2f" % (f[2], f[3], f[4]))) table.setRowStyle(0, "qe-table-header-left") return table.grid()
def taskInfo(self): table = QEGrid(lc.grid(Class="qe-tasks-info")) if self._task: # If task exists self._setTaskInfo(table) # Main scenario return table.grid() # No task created, show link "Create New Task" link = lc.link(label="Create New Task", onclick=load( actor='material_simulations/espresso/task-create', routine='createRecord', simid=self._simid, tasktype=self._type, linkorder=self._linkorder)) table.addRow((link, )) #table.addRow(("or", )) # Keep #table.addRow(("Use Existing Task", )) # Keep return table.grid()
def tasks(self): container = "" simrecord = SimulationRecord(self._director, self._simid) tasklist = simrecord.taskList() if not tasklist: return container self._types = simrecord.typeList() table = QEGrid(lc.grid(Class="qe-tasks-table")) doshow = self._showActions(tasklist) # show "Run Task"? for i in range(len(tasklist)): rows = self._list(doshow) self._setTaskCell(table, i, tasklist[i], rows) if doshow: # Special layout for action buttons (e.g. "Run Task") table.setCellStyle(2, i, "qe-action-task") return table.grid()
def taskInfo(self): table = QEGrid(lc.grid(Class="qe-tasks-info")) if self._task: # If task exists self._setTaskInfo(table) # Main scenario return table.grid() # No task created, show link "Create New Task" link = lc.link(label="Create New Task", onclick = load(actor = 'material_simulations/espresso/task-create', routine = 'createRecord', simid = self._simid, tasktype = self._type, linkorder = self._linkorder) ) table.addRow((link, )) #table.addRow(("or", )) # Keep #table.addRow(("Use Existing Task", )) # Keep return table.grid()
def _createGraphicalViewM(self, ids, director): nids = len(ids) nrows = (nids + 1) / 2 doc = lc.document(Class='container') grid = lc.grid() doc.add(grid) for i in range(nrows): row = grid.row() cell1 = row.cell() id = ids[2 * i] cell1.add(self._createGraphicalView1(id, director)) if 2 * i + 1 < nids: cell2 = row.cell() id = ids[2 * i + 1] cell2.add(self._createGraphicalView1(id, director)) continue return doc
def _summary(self, director, section): "System Summary" section.add(lc.paragraph(text="System Summary", Class="qe-section")) table = QEGrid(lc.grid(Class="qe-table-analysis")) section.add(table.grid()) table.addRow(("Material Type:", self._pwresult.materialType())) table.addRow(("Lattice Type:", self._pwresult.latticeType())) table.addRow( ("Atomic Structure:", self._pwresult.atomicStructure() )) # "# Atom Position (bohr) Mass (u) Pseudo-Potentials" table.addRow(("Energy Cutoff:", self._pwresult.energyCutoff())) table.addRow(("Density Cutoff:", self._pwresult.densityCutoff())) if self._pwresult.materialType( ) == "Metal": # Parameters specific for metals table.addRow(("Smearing Type:", self._pwresult.smearingType())) # For metals only table.addRow(("Smearing Degree:", self._pwresult.smearingDegree())) # For metals only table.addRow(("K points:", self._pwresult.kPoints())) table.setColumnStyle(0, "qe-cell-param-analysis")