/
rotate_orbs.py
executable file
·244 lines (221 loc) · 11.1 KB
/
rotate_orbs.py
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#!/usr/bin/python
'''
Server Database for Casculator Version 1.1
Douglas Crandell-Indiana University-Bloomington, IN 47401
7/21/2014
'''
import wx
import os
import sys
import shutil
import casculator as cas
from decimal import *
import general as gen
import servers
import sshsftp
class RotateDialog(wx.Dialog):
def __init__(self,parent, id, title):
wx.Dialog.__init__(self,parent,id,title,size = (600,650), style=wx.DEFAULT_DIALOG_STYLE)
pnl = wx.Panel(self,-1,style=wx.SIMPLE_BORDER)
hbox1 = wx.BoxSizer(wx.HORIZONTAL)
hbox2 = wx.BoxSizer(wx.HORIZONTAL)
hbox3 = wx.BoxSizer(wx.HORIZONTAL)
hbox4 = wx.BoxSizer(wx.HORIZONTAL)
vbox1 = wx.BoxSizer(wx.VERTICAL)
vbox2 = wx.BoxSizer(wx.VERTICAL)
vbox3 = wx.BoxSizer(wx.VERTICAL)
gridsizer = wx.GridSizer(rows = 3,cols=2, hgap = 1, vgap = 5)
self.oldcalcid_tc = wx.TextCtrl(pnl,size = (150,20))
self.oldcalcid_tc.SetValue(parent.getCalcID())
self.newcalcid_tc = wx.TextCtrl(pnl,2,size = (150,20))
self.newcalcid_tc.SetFocus()
self.oldorb_tc = wx.TextCtrl(pnl,size=(75,20))
self.neworb_tc = wx.TextCtrl(pnl,size=(75,20))
self.oldpath_tc = wx.TextCtrl(pnl, size = (300,20))
self.newpath_tc = wx.TextCtrl(pnl, size = (300,20))
self.input_tc = wx.TextCtrl(pnl, size = (300,300), style=wx.TE_MULTILINE)
self.oldpath_tc.SetValue(parent.tc0.GetValue())
self.basepath = '\\'.join(parent.tc0.GetValue().split('\\')[:-1])+'\\'
self.newpath_tc.SetValue('\\'.join(parent.tc0.GetValue().split('\\')[:-1])+'\\')
self.active_lc = wx.ListCtrl(pnl,4,style=wx.LC_REPORT)
self.active_lc.InsertColumn(0, 'Orbital')
self.active_lc.InsertColumn(1, 'Occupation Number')
self.active_lc.InsertColumn(2, 'Orbital Type')
self.active_lc.InsertColumn(3, 'Percentage')
self.active_lc.SetColumnWidth(0,75)
self.active_lc.SetColumnWidth(1,150)
self.new_lc = wx.ListCtrl(pnl,5,style=wx.LC_REPORT)
self.new_lc.InsertColumn(0, 'Orbital')
self.new_lc.InsertColumn(1, 'Orbital Type')
self.new_lc.InsertColumn(2, 'Percentage')
self.new_lc.SetColumnWidth(0,75)
self.new_lc.SetColumnWidth(1,150)
server_names = servers.getServerNames()
self.computers = wx.ComboBox(pnl,choices=server_names,style=wx.CB_READONLY)
if len(server_names) > 0:
self.computers.SetValue(server_names[0])
self.processors_tc = wx.TextCtrl(pnl,size=(40,20))
self.hours_tc = wx.TextCtrl(pnl,size=(40,20))
self.memory_tc = wx.TextCtrl(pnl,size =(40,20))
self.processors_tc.SetValue('32')
self.hours_tc.SetValue('6')
self.memory_tc.SetValue('64')
gridsizer.Add(wx.StaticText(pnl,-1,"#of Processors :"), 0, wx.ALIGN_RIGHT, 5)
gridsizer.Add(self.processors_tc,0,wx.ALIGN_LEFT)
gridsizer.Add(wx.StaticText(pnl,-1,"#of Hours :"), 0, wx.ALIGN_RIGHT, 5)
gridsizer.Add(self.hours_tc,0,wx.ALIGN_LEFT)
gridsizer.Add(wx.StaticText(pnl,-1,"Memory in GB :"), 0, wx.ALIGN_RIGHT, 5)
gridsizer.Add(self.memory_tc,0,wx.ALIGN_LEFT)
vbox1.Add(pnl, 1, wx.EXPAND | wx.ALL, 3)
hbox1.AddMany([(wx.StaticText(pnl, -1, 'Current CalcID :'), 0, wx.ALIGN_LEFT|wx.LEFT, 5),
(self.oldcalcid_tc, 0, wx.ALIGN_LEFT|wx.LEFT, 5),
(wx.StaticText(pnl, -1, 'New CalcID :'), 0, wx.ALIGN_LEFT|wx.LEFT, 50),
(self.newcalcid_tc, 2, wx.ALIGN_LEFT|wx.LEFT, 5)])
hbox2.AddMany([(self.oldpath_tc,0,wx.ALIGN_LEFT|wx.LEFT|wx.TOP, 5),
(self.newpath_tc,0,wx.ALIGN_LEFT|wx.LEFT|wx.TOP, 5)])
hbox3.AddMany([(wx.StaticText(pnl, -1, 'Active Orbital to Rotate Out :'), 0, wx.ALIGN_LEFT|wx.LEFT, 5),
(self.oldorb_tc, 0, wx.ALIGN_LEFT|wx.LEFT, 5),
(wx.StaticText(pnl, -1, 'New Orbital to Rotate In :'), 0, wx.ALIGN_LEFT|wx.LEFT, 50),
(self.neworb_tc, 2, wx.ALIGN_LEFT|wx.LEFT, 5)])
hbox4.AddMany([(wx.Button(pnl, 3, 'Rotate'), 0, wx.ALIGN_LEFT|wx.LEFT|wx.TOP, 5),
(wx.Button(pnl,6, 'Create Calc'),0, wx.ALIGN_LEFT|wx.LEFT|wx.TOP,5),
(wx.Button(pnl,7, 'Launch'),0, wx.ALIGN_LEFT|wx.LEFT|wx.TOP,5),
(self.computers, 8, wx.EXPAND|wx.LEFT|wx.TOP,5)])
vbox3.AddMany([(gridsizer,0,wx.ALIGN_LEFT|wx.LEFT,370),
(hbox4,0,wx.ALIGN_LEFT|wx.TOP,-30),
(self.active_lc,0,wx.EXPAND|wx.ALL,3),
(self.new_lc,0,wx.EXPAND|wx.ALL,3),
(self.input_tc,0,wx.EXPAND|wx.ALL,3)])
vbox2.Add(hbox1,0,wx.ALIGN_LEFT|wx.TOP, 10)
vbox2.Add(hbox2,0,wx.ALIGN_LEFT|wx.TOP, 10)
vbox2.Add(hbox3,0,wx.ALIGN_LEFT|wx.TOP, 10)
vbox2.Add(vbox3,0,wx.ALIGN_LEFT|wx.TOP, 10)
pnl.SetSizer(vbox2)
data = cas.open_file(parent.tc0.GetValue())
start,end,nel,norb = cas.get_active(data)
old_num_items = self.active_lc.GetItemCount()
new_num_items = self.new_lc.GetItemCount()
LCO = cas.get_LCO(data)
orb_dict = cas.create_OrbDict(LCO)
comp = cas.get_d_orbitals(LCO,Decimal(parent.tc1.GetValue()))
for orbital in range(int(start),int(end)+1):
self.active_lc.InsertStringItem(old_num_items, str(orbital))
self.active_lc.SetStringItem(old_num_items,1,orb_dict[str(orbital)][1])
old_num_items += 1
ordered = {}
for k in comp.iterkeys():
ordered[int(k)] = comp[k]
ordered = sorted(ordered,key=lambda key: key)
for number in ordered:
orbitals = comp[str(number)]
for orb in orbitals:
self.new_lc.InsertStringItem(new_num_items,str(number))
self.new_lc.SetStringItem(new_num_items,1,orb[0])
self.new_lc.SetStringItem(new_num_items,2,orb[1])
new_num_items += 1
self.newcalcid_tc.Bind(wx.EVT_TEXT, self.onNewCalcID, id=2)
self.Bind(wx.EVT_BUTTON, self.onRotateEvent, id=3)
self.Bind(wx.EVT_LIST_ITEM_ACTIVATED, self.onOldOrb, id=4)
self.Bind(wx.EVT_LIST_ITEM_ACTIVATED, self.onNewOrb, id=5)
self.Bind(wx.EVT_BUTTON, self.onCreateCalcEvent, id = 6)
self.Bind(wx.EVT_BUTTON, self.onLaunch, id = 7)
def onNewCalcID(self,event):
self.newcalcid = self.newcalcid_tc.GetValue()
string = '\\'.join(self.basepath.split('\\')[:-2]) +'\\'
self.newpath_tc.SetValue(string+self.newcalcid +'\\'+self.newcalcid+'.in')
def onRotateEvent(self,event):
self.onRotate()
def onRotate(self):
active_orb = self.oldorb_tc.GetValue()
new_orb = self.neworb_tc.GetValue()
with open(self.basepath+ self.oldcalcid_tc.GetValue()+'.in', 'r') as f:
data = f.readlines()
string =''
line_nr = 1
scf = False
for line in data:
if scf == True and not line.startswith('end'):
line = ''
elif scf == True and line.startswith('end'):
line = ''
scf = False
elif scf == True and line.endswith('end end\n'):
line = ''
scf = False
if line_nr == 1:
line = '#%s\n' %(self.newcalcid_tc.GetValue())
if line.startswith("%moinp"):
line = '%%moinp "%s.gbw"\n' %self.oldcalcid_tc.GetValue()
line += '%%scf\nrotate {%s,%s,90} end\nend\n' %(active_orb,new_orb)
elif line.startswith("%scf"):
scf = True
line = ''
string += line
line_nr += 1
self.input_tc.SetValue(string)
def onOldOrb(self,event):
selected = gen.get_Selection(self.active_lc)
self.oldorb_tc.SetValue(self.active_lc.GetItemText(selected[0]))
def onNewOrb(self,event):
selected = gen.get_Selection(self.new_lc)
self.neworb_tc.SetValue(self.new_lc.GetItemText(selected[0]))
def onCreateCalcEvent(self,event):
self.createCalc()
def createCalc(self):
new_path = ('\\').join(self.newpath_tc.GetValue().split('.')[0].split('\\')[:-1])
input_file = new_path + '\\'+ self.newpath_tc.GetValue().split('\\')[-1]
if self.newcalcid_tc.GetValue()== "":
wx.MessageBox('Enter a Calc ID', 'Info', wx.OK | wx.ICON_INFORMATION)
else:
if not os.path.isdir(new_path):
os.mkdir(new_path)
self.onRotate()
shutil.copyfile(self.oldpath_tc.GetValue().split('.')[0]+'.gbw',new_path+'\\'+self.oldcalcid_tc.GetValue()+'.gbw')
shutil.copyfile(self.oldpath_tc.GetValue().split('.')[0]+'.xyz',new_path+'\\'+self.oldcalcid_tc.GetValue()+'.xyz')
with open(input_file,'w') as in_f:
in_f.write(self.input_tc.GetValue())
else:
wx.MessageBox('Directory already exists', 'Info', wx.OK | wx.ICON_INFORMATION)
def onUpload(self):
host, path, user, passwd = sshsftp.getLogin(self.computers.GetValue())
sftp = sshsftp.sftp_connect(host, path, user, passwd)
ssh = sshsftp.ssh_connect(host, user, passwd)
calcid = self.newcalcid_tc.GetValue()
calcdir = path+calcid
gbw_count = 0
localdir = '\\'.join(self.oldpath_tc.GetValue().split('\\')[:-1])+ '\\'
sftp.chdir(path)
if calcdir not in sftp.listdir():
try:
sftp.mkdir(calcid)
except IOError:
print 'Error'
else:
sftp.chdir(calcdir)
sftp.chdir(path + calcid)
for name in os.listdir(localdir):
localfile = localdir+name
remotefile = path+calcid+'/'+name
if name.endswith(".in"):
sftp.put(localdir+name,path+'/'+calcid+'/'+name)
elif name.endswith(".gbw"):
gbw_count += 1
with open('transfer.txt','a') as f:
if gbw_count == 1:
f.write('option batch on\noption confirm off\n')
connect_string = 'open sftp://%s:%s@%s\n' %(user,passwd,host)
f.write(connect_string)
upld_string = 'put -transfer=ascii %s %s\n' %(localfile, remotefile)
f.write(upld_string)
if os.path.isfile('transfer.txt'):
os.system('winscp.exe /script=transfer.txt')
os.remove('transfer.txt')
def onLaunch(self,event):
self.createCalc()
cpu = self.computers.GetValue()
calcid = self.newcalcid_tc.GetValue()
processors = self.processors_tc.GetValue()
hours = self.hours_tc.GetValue()
memory = self.memory_tc.GetValue() + 'gb'
self.onUpload()
sshsftp.submit(cpu,calcid,processors,hours,memory)