Révision 9 prepareQMX.GUI.py
| prepareQMX.GUI.py (revision 9) | ||
|---|---|---|
| 1 | 1 |
#!/usr/bin/env python |
| 2 | 2 |
from Tkinter import * |
| 3 |
from copy import deepcopy |
|
| 4 |
import StringIO |
|
| 3 | 5 |
|
| 6 |
#------------------------------------------------------------------------------- |
|
| 7 |
#--- GENERAL ------------------------------------------------------------------- |
|
| 8 |
#------------------------------------------------------------------------------- |
|
| 9 |
class Definition(object): |
|
| 10 |
def getValue(self, key): |
|
| 11 |
if self.keywords.__contains__(key): |
|
| 12 |
return self.keywords[key] |
|
| 13 |
return '' |
|
| 14 |
|
|
| 15 |
#------------------------------------------------------------------------------- |
|
| 16 |
#--- STR DEFINITIONS ----------------------------------------------------------- |
|
| 17 |
#------------------------------------------------------------------------------- |
|
| 18 |
class VASPStrDefinition(Definition): |
|
| 19 |
def __init__(self): |
|
| 20 |
self.name='VASP' |
|
| 21 |
self.keywords = {}
|
|
| 22 |
self.keywords['import']='ase.io.vasp' |
|
| 23 |
self.keywords['class']='read_vasp' |
|
| 24 |
self.keywords['class.options']="'POSCAR'" |
|
| 25 |
|
|
| 26 |
#------------------------------------------------------------------------------- |
|
| 27 |
class TURBOMOLEStrDefintion(Definition): |
|
| 28 |
def __init__(self): |
|
| 29 |
self.name='TURBOMOLE' |
|
| 30 |
self.keywords = {}
|
|
| 31 |
self.keywords['import']='ase.io.turbomole' |
|
| 32 |
self.keywords['class']='read_turbomole' |
|
| 33 |
self.keywords['class.options']="'coord'" |
|
| 4 | 34 |
|
| 5 |
class ScrolledList(Frame): |
|
| 6 |
def __init__(self, options, parent=None): |
|
| 7 |
Frame.__init__(self, parent) |
|
| 8 |
self.pack(expand=YES, fill=BOTH) |
|
| 9 |
self.makeWidgets(options) |
|
| 35 |
#------------------------------------------------------------------------------- |
|
| 36 |
class EmbedStrDefinition(Definition): |
|
| 37 |
def __init__(self): |
|
| 38 |
self.name='Embed' |
|
| 39 |
self.system='Embed' |
|
| 40 |
self.keywords = {}
|
|
| 41 |
self.keywords['import']='ase.embed' |
|
| 42 |
self.keywords['class']='Embed' |
|
| 43 |
self.keywords['class.options']='system, cluster' |
|
| 44 |
self.keywords['method']='embed' |
|
| 45 |
self.keywords['calculator']='qmx' |
|
| 46 |
|
|
| 47 |
#------------------------------------------------------------------------------- |
|
| 48 |
#--- PRG DEFINITIONS ----------------------------------------------------------- |
|
| 49 |
#------------------------------------------------------------------------------- |
|
| 50 |
class VASPPrgDefinition(Definition): |
|
| 51 |
def __init__(self): |
|
| 52 |
self.name='VASP' |
|
| 53 |
self.keywords = {}
|
|
| 54 |
self.keywords['import']='ase.calculators.vasp' |
|
| 55 |
self.keywords['class']='Vasp' |
|
| 56 |
self.keywords['class.options']='write_input=False' |
|
| 57 |
|
|
| 58 |
#------------------------------------------------------------------------------- |
|
| 59 |
class QmxPrgDefinition(Definition): |
|
| 60 |
def __init__(self): |
|
| 61 |
self.name='QMX' |
|
| 62 |
self.keywords = {}
|
|
| 63 |
self.keywords['import']='ase.calculators.qmx' |
|
| 64 |
self.keywords['class']='Qmx' |
|
| 65 |
self.keywords['class.options']='high_level, low_level' |
|
| 66 |
|
|
| 67 |
#------------------------------------------------------------------------------- |
|
| 68 |
class TURBOMOLEPrgDefinition(Definition): |
|
| 69 |
def __init__(self): |
|
| 70 |
self.name='TURBOMOLE' |
|
| 71 |
self.keywords = {}
|
|
| 72 |
self.keywords['import']='ase.calculators.turbomole' |
|
| 73 |
self.keywords['class']='Turbomole' |
|
| 74 |
|
|
| 75 |
#------------------------------------------------------------------------------- |
|
| 76 |
#--- JOB DEFINITIONS ----------------------------------------------------------- |
|
| 77 |
#------------------------------------------------------------------------------- |
|
| 78 |
class QNJobDefintion(Definition): |
|
| 79 |
def __init__(self): |
|
| 80 |
self.name='QuasiNewton' |
|
| 81 |
self.keywords = {}
|
|
| 82 |
self.keywords['import']='ase.optimize' |
|
| 83 |
self.keywords['class']= 'QuasiNewton' |
|
| 84 |
self.keywords['method']='run' |
|
| 85 |
|
|
| 86 |
#------------------------------------------------------------------------------- |
|
| 87 |
#------------------------------------------------------------------------------- |
|
| 88 |
#------------------------------------------------------------------------------- |
|
| 89 |
|
|
| 90 |
class MyLabelFrame(LabelFrame): |
|
| 91 |
def __init__(self, mainWnd, master, title, def_list, extra=[]): |
|
| 92 |
LabelFrame.__init__(self, master, text=title) |
|
| 93 |
self.mainWnd = mainWnd |
|
| 94 |
self.definitions=[] |
|
| 95 |
self.title = title |
|
| 96 |
|
|
| 97 |
for definition in def_list: |
|
| 98 |
definition_new = deepcopy(definition) |
|
| 99 |
definition_new.system = title |
|
| 100 |
self.definitions.append(definition_new) |
|
| 101 |
|
|
| 102 |
fields=['import', 'class', 'class.options'] |
|
| 103 |
for key in extra: |
|
| 104 |
fields.append(key) |
|
| 105 |
|
|
| 106 |
self.entries=[] |
|
| 107 |
for key in fields: |
|
| 108 |
text=StringVar() |
|
| 109 |
text.set('')
|
|
| 110 |
self.entries.append((key, text, Entry(self, textvariable=text, width=15))) |
|
| 111 |
|
|
| 112 |
def grid(self, **arguments): |
|
| 113 |
LabelFrame.grid(self, arguments, sticky=(N+W+E)) |
|
| 114 |
self.listbox.selection_set(first=0) |
|
| 115 |
self.select(None) |
|
| 10 | 116 |
|
| 11 |
def handleList(self, event): |
|
| 12 |
index = self.listbox.curselection() |
|
| 13 |
label = self.listbox.get(index) |
|
| 14 |
self.runCommand(label) |
|
| 117 |
def doLayout(self): |
|
| 118 |
irow=0 |
|
| 119 |
for (key, text, textfield) in self.entries: |
|
| 120 |
Label(self, text=key, width=15, anchor=W).grid(row=irow) |
|
| 121 |
textfield.grid(row=irow, column=1) |
|
| 122 |
textfield.bind("<KeyRelease>", self.update)
|
|
| 123 |
irow+=1 |
|
| 124 |
|
|
| 125 |
scrollbar=Scrollbar(self, orient=VERTICAL) |
|
| 126 |
self.listbox=Listbox(self, yscrollcommand=scrollbar.set, height=0, width=15, selectmode=SINGLE) |
|
| 127 |
self.listbox.grid(row=0, column=2, rowspan=irow, columnspan=2, sticky=NS) |
|
| 128 |
self.listbox.bind('<ButtonRelease-1>', self.select)
|
|
| 15 | 129 |
|
| 16 |
def makeWidgets(self, options): |
|
| 17 |
sbar = Scrollbar(self) |
|
| 18 |
list = Listbox(self, relief=SUNKEN) |
|
| 19 |
sbar.config(command=list.yview) |
|
| 20 |
list.config(yscrollcommand=sbar.set) |
|
| 21 |
sbar.pack(side=RIGHT, fill=Y) |
|
| 22 |
list.pack(side=LEFT, expand=YES, fill=BOTH) |
|
| 23 |
pos = 0 |
|
| 24 |
for label in options: |
|
| 25 |
list.insert(pos, label) |
|
| 26 |
pos = pos + 1 |
|
| 130 |
scrollbar.config(command=self.listbox.yview) |
|
| 131 |
scrollbar.grid(row=0, column=4, rowspan=irow, sticky=NS) |
|
| 132 |
|
|
| 133 |
for item in self.definitions: |
|
| 134 |
self.listbox.insert(END, item.name) |
|
| 135 |
|
|
| 136 |
def select(self, event): |
|
| 137 |
selection=self.listbox.curselection() |
|
| 138 |
if len(selection) == 1: |
|
| 139 |
self.curr_definition=deepcopy(self.definitions[int(selection[0])]) |
|
| 140 |
for (key, text, textfield) in self.entries: |
|
| 141 |
text.set(self.curr_definition.getValue(key)) |
|
| 142 |
self.mainWnd.preview() |
|
| 143 |
|
|
| 144 |
def getSelection(self): |
|
| 145 |
return self.curr_definition |
|
| 146 |
|
|
| 147 |
def update(self, event): |
|
| 148 |
for (key, text, textfield) in self.entries: |
|
| 149 |
self.curr_definition.keywords[key]=text.get() |
|
| 150 |
self.mainWnd.preview() |
|
| 27 | 151 |
|
| 28 |
list.bind('<Double-1>', self.handleList)
|
|
| 29 |
self.listbox = list |
|
| 30 |
def runCommand(self, selection): |
|
| 31 |
print 'You selected:', selection |
|
| 152 |
class MainWindow(Frame): |
|
| 153 |
frames=[] |
|
| 154 |
text=None |
|
| 155 |
def __init__(self, master): |
|
| 156 |
Frame.__init__(self, master) |
|
| 157 |
|
|
| 158 |
#--- Structures --- |
|
| 159 |
bigFrame = LabelFrame(self, text='Structures') |
|
| 160 |
irow=0; icol=0 |
|
| 161 |
def_list=[EmbedStrDefinition()] |
|
| 162 |
extras=['method', 'method.options', 'calculator'] |
|
| 163 |
frame=MyLabelFrame(self, bigFrame, 'Embed', def_list, extras) |
|
| 164 |
frame.doLayout() |
|
| 165 |
frame.grid(row=irow, column=icol) |
|
| 166 |
self.frames.append(frame) |
|
| 32 | 167 |
|
| 33 |
if __name__ == '__main__': |
|
| 34 |
options = map((lambda x: 'Lumberjack-' + str(x)), range(20)) |
|
| 35 |
ScrolledList(options).mainloop() |
|
| 168 |
icol+=1; |
|
| 169 |
def_list=[VASPStrDefinition(), TURBOMOLEStrDefintion()] |
|
| 170 |
for label in ['Cluster', 'System']: |
|
| 171 |
extras = ['cell'] |
|
| 172 |
frame=MyLabelFrame(self, bigFrame, label, def_list, extras) |
|
| 173 |
frame.doLayout() |
|
| 174 |
frame.grid(row=irow, column=icol) |
|
| 175 |
self.frames.append(frame) |
|
| 176 |
icol+=1 |
|
| 177 |
bigFrame.grid(row=0, columnspan=3) |
|
| 178 |
|
|
| 179 |
#--- Methods --- |
|
| 180 |
bigFrame = LabelFrame(self, text='Methods') |
|
| 181 |
irow=0; icol=0 |
|
| 182 |
def_list=[QmxPrgDefinition()] |
|
| 183 |
frame=MyLabelFrame(self, bigFrame, 'Qmx', def_list) |
|
| 184 |
frame.doLayout() |
|
| 185 |
frame.grid(row=irow, column=icol) |
|
| 186 |
self.frames.append(frame) |
|
| 187 |
|
|
| 188 |
icol+=1 |
|
| 189 |
def_list=[VASPPrgDefinition(), TURBOMOLEPrgDefinition()] |
|
| 190 |
for label in ['High-Level', 'Low-Level']: |
|
| 191 |
def_list=[VASPPrgDefinition(), TURBOMOLEPrgDefinition()] |
|
| 192 |
frame=MyLabelFrame(self, bigFrame, label, def_list) |
|
| 193 |
frame.doLayout() |
|
| 194 |
frame.grid(row=irow, column=icol) |
|
| 195 |
self.frames.append(frame) |
|
| 196 |
icol+=1 |
|
| 197 |
bigFrame.grid(row=1, columnspan=3) |
|
| 198 |
|
|
| 199 |
#--- General --- |
|
| 200 |
bigFrame = LabelFrame(self, text='General') |
|
| 201 |
extras=['method', 'method.options'] |
|
| 202 |
frame=MyLabelFrame(self, bigFrame, 'Job', [QNJobDefintion()], extras) |
|
| 203 |
frame.doLayout() |
|
| 204 |
frame.grid() |
|
| 205 |
self.frames.append(frame) |
|
| 206 |
bigFrame.grid(row=2, sticky=NW) |
|
| 207 |
|
|
| 208 |
frame=LabelFrame(self, text="PREVIEW") |
|
| 209 |
scrollbar=Scrollbar(frame, orient=VERTICAL) |
|
| 210 |
scrollbar.set(0.0, 1.0) |
|
| 211 |
self.text=Text(frame, yscrollcommand=scrollbar.set, width=60, heigh=10, state=DISABLED) |
|
| 212 |
self.text.grid(sticky=(N+W+S+E)) |
|
| 213 |
scrollbar.config(command=self.text.yview) |
|
| 214 |
scrollbar.grid(row=0, column=1, sticky=NS) |
|
| 215 |
frame.grid(row=2, column=1) |
|
| 216 |
|
|
| 217 |
frame = Frame(self) |
|
| 218 |
buttonSave=Button(frame, text='save settings', state=DISABLED) |
|
| 219 |
buttonSave.grid(row=1, sticky=(EW)) |
|
| 220 |
|
|
| 221 |
buttonPrint=Button(frame, text='Write qmx.py input file', command=self.writeButton) |
|
| 222 |
buttonPrint.grid(row=2, sticky=EW) |
|
| 223 |
|
|
| 224 |
frame.grid(row=2, column=2, sticky=SE) |
|
| 225 |
|
|
| 226 |
#--- MainWindow --- |
|
| 227 |
self.grid(sticky=(W+N+S+E)) |
|
| 228 |
self.preview() |
|
| 229 |
|
|
| 230 |
def writeButton(self): |
|
| 231 |
file = open("data","w")
|
|
| 232 |
self.writeData(file) |
|
| 233 |
file.close() |
|
| 234 |
|
|
| 235 |
def writeData(self, stream): |
|
| 236 |
keys=['import'] |
|
| 237 |
definitions=[] |
|
| 238 |
|
|
| 239 |
for frame in self.frames: |
|
| 240 |
definition = frame.getSelection() |
|
| 241 |
if definition is not None: |
|
| 242 |
definitions.append(definition) |
|
| 243 |
|
|
| 244 |
arrImports=[] |
|
| 245 |
for definition in definitions: |
|
| 246 |
strClass=definition.getValue('class')
|
|
| 247 |
strImport=definition.getValue('import')
|
|
| 248 |
|
|
| 249 |
if (strClass is not '' and strImport is not ''): |
|
| 250 |
s='from '+strImport+' import '+strClass+'\n' |
|
| 251 |
if not s in arrImports: |
|
| 252 |
stream.write(s) |
|
| 253 |
arrImports.append(s) |
|
| 254 |
|
|
| 255 |
stream.write("\n")
|
|
| 256 |
for name in ['High-Level', 'Low-Level', 'Qmx']: |
|
| 257 |
for definition in definitions: |
|
| 258 |
if definition.system != name: |
|
| 259 |
continue |
|
| 260 |
strSystem=definition.system.lower().replace("-", "_")
|
|
| 261 |
strClass=definition.getValue('class')
|
|
| 262 |
strOptions=definition.getValue('class.options')
|
|
| 263 |
|
|
| 264 |
if (strClass is not ''): |
|
| 265 |
stream.write(strSystem+'='+strClass+'('+strOptions+')\n')
|
|
| 266 |
|
|
| 267 |
stream.write("\n")
|
|
| 268 |
for name in ['System', 'Cluster', 'Embed']: |
|
| 269 |
for definition in definitions: |
|
| 270 |
if definition.system != name: |
|
| 271 |
continue |
|
| 272 |
strSystem=definition.system.lower() |
|
| 273 |
strClass=definition.getValue('class')
|
|
| 274 |
strOptions=definition.getValue('class.options')
|
|
| 275 |
|
|
| 276 |
if (strClass is not ''): |
|
| 277 |
stream.write(strSystem+'='+strClass+'('+strOptions+')\n')
|
|
| 278 |
|
|
| 279 |
if name is 'Embed': |
|
| 280 |
strMethod=definition.getValue('method')
|
|
| 281 |
strOptions=definition.getValue('method.options')
|
|
| 282 |
stream.write(strSystem+'.'+strMethod+'('+strOptions+')\n')
|
|
| 283 |
|
|
| 284 |
strOptions=definition.getValue('calculator')
|
|
| 285 |
stream.write(strSystem+'.set_calculator('+strOptions+')\n')
|
|
| 286 |
|
|
| 287 |
stream.write("\n")
|
|
| 288 |
for definition in definitions: |
|
| 289 |
if (definition.system == 'Job'): |
|
| 290 |
strSystem=definition.system.lower() |
|
| 291 |
strMethod=definition.getValue('method')
|
|
| 292 |
strOptions=definition.getValue('method.options')
|
|
| 293 |
stream.write(strSystem+'.'+strMethod+'('+strOptions+')\n')
|
|
| 294 |
|
|
| 295 |
def preview(self): |
|
| 296 |
stream = StringIO.StringIO() |
|
| 297 |
self.writeData(stream) |
|
| 298 |
s = stream.getvalue() |
|
| 299 |
|
|
| 300 |
if self.text is not None: |
|
| 301 |
pos, end = self.text.yview() |
|
| 302 |
self.text.config(state=NORMAL) |
|
| 303 |
self.text.delete(1.0, END) |
|
| 304 |
self.text.insert(END, s) |
|
| 305 |
self.text.config(state=DISABLED) |
|
| 306 |
self.text.yview(MOVETO, pos) |
|
| 307 |
|
|
| 308 |
|
|
| 309 |
mainWnd=MainWindow(Tk()) |
|
| 310 |
mainWnd.mainloop() |
|
Formats disponibles : Unified diff