def __init__(self, job_parms, **job_prop):
"""
To support the 2 ways of gamess job creation.
"""
name = "Gamess Job 1"
[self.job_batfile,
self.job_outputfile] = job_prop.get('job_from_file', [None, None])
if self.job_outputfile:
self.job_outputfile = self.job_outputfile.strip('"')
self.gamessJig = job_prop.get('jig', None)
if self.job_batfile:
server_id = job_parms['Server_id']
self.server = ServerManager().getServerById(int(server_id))
if not self.server:
raise ValueError, "The server of %d can't be found." % server_id
SimJob.__init__(self, name, job_parms)
self.edit_cntl = GamessProp()
#Huaicai 7/6/05: try to fix the problem when run a gamess jig coming from mmp file
#and without opening the jig property windows and save it.
if not self.__dict__.has_key('server'):
sManager = ServerManager()
self.server = sManager.getServers()[0]
return
def __init__(self):
QDialog.__init__(self)
self.setModal(True)
self.setupUi(self)
self.ecm_btngrp = QButtonGroup()
self.ecm_btngrp.setExclusive(True)
objId = 0
for obj in self.ecm_grpbox.children():
if isinstance(obj, QAbstractButton):
self.ecm_btngrp.addButton(obj)
self.ecm_btngrp.setId(obj, objId)
objId += 1
self.scftyp_btngrp = QButtonGroup()
self.scftyp_btngrp.setExclusive(True)
objId = 0
for obj in self.scftyp_grpbox.children():
if isinstance(obj, QAbstractButton):
self.scftyp_btngrp.addButton(obj)
self.scftyp_btngrp.setId(obj, objId)
objId += 1
self.connect(self.cancel_btn, SIGNAL("clicked()"), self.reject)
self.connect(self.ecm_btngrp, SIGNAL("buttonPressed(int)"),
self.set_ecmethod)
self.connect(self.multi_combox, SIGNAL("activated(int)"),
self.set_multiplicity)
self.connect(self.run_job_btn, SIGNAL("clicked()"), self.run_job)
self.connect(self.save_btn, SIGNAL("clicked()"), self.accept)
self.connect(self.runtyp_combox, SIGNAL("activated(int)"),
self.calculate_changed)
self.connect(self.choose_color_btn, SIGNAL("clicked()"),
self.change_jig_color)
self.connect(self.whats_this_btn, SIGNAL("clicked()"), self.whats_this)
##self.connect(self.new_btn,SIGNAL("clicked()"),self.addServer)
##self.connect(self.exit_btn,SIGNAL("clicked()"),self.close)
##self.connect(self.server_listview,SIGNAL("currentChanged(QListViewItem*)"),self.changeServer)
##self.connect(self.engine_combox,SIGNAL("activated(const QString&)"),self.engineChanged)
##self.connect(self.del_btn,SIGNAL("clicked()"),self.deleteServer)
self.sManager = ServerManager()
self.servers = self.sManager.getServers()
self.server = self.servers[0]
self.name_linedit.setWhatsThis("""Name of the GAMESS jig.""")
self.runtyp_combox.setWhatsThis(
"""Type of calculation, where "Energy" calculates the Energy Minima,and "Optimization" calculates the "Equilibrium Geometry"."""
)
self.comment_linedit.setWhatsThis(
"""Description, also placed in the comment line of the $DATA section of the INP file."""
)
self.choose_color_btn.setWhatsThis("""Change the GAMESS jig color.""")
self.rhf_radiobtn.setWhatsThis(
"""Restricted Hartree-Fock. All electrons are paired and each spatial orbital is doubly occupied. Cannot be used with multiplicities greater than 1."""
)
self.uhf_radiobtn.setWhatsThis(
"""Unrestricted Hartree-Fock. All electrons are unpaired and spatial (spin) orbitals are uniquely defined for each electron. More time consuming, but more accurate, than ROHF. """
)
self.rohf_radiobtn.setWhatsThis(
"""Restricted Open-shell Hartree-Fock. Spin-paired electrons are assigned to doubly-occupied spatial orbitals, while electrons with unpaired spins are provided unique spatial orbitals."""
)
self.icharg_spinbox.setWhatsThis(
"""The total charge of the structure to be treated quantum mechanically (ICHARG)."""
)
self.multi_combox.setWhatsThis(
"""N + 1, where N is the number of unpaired electrons (MULT).""")
self.memory_spinbox.setWhatsThis(
"""System memory reserved for calculation""")
self.dirscf_checkbox.setWhatsThis(
"""Check this box to run the calculation in RAM and avoid hard disk usage for integral storage."""
)
self.gbasis_combox.setWhatsThis(
"""Select from among the standard Gaussian-type basis sets and semi-empirical parameters in GAMESS."""
)
self.checkBox10_3_2.setWhatsThis(
"""Reads the $HESS group from the output file of a previous GAMESS calculation. Only valid for identical molecules."""
)
self.checkBox10_2_2_2.setWhatsThis(
"""Reads the $VEC group from the output of a previous GAMESS calculation. Requires that both the molecule and basis set be identical. Useful for restarted calculations and starting orbitals for electron correlation methods."""
)
self.none_radiobtn.setWhatsThis(
"""Select this button to neglect electron correlation in the calculation."""
)
self.dft_radiobtn.setWhatsThis(
"""Select this button to perform a density functional theory calculation."""
)
self.mp2_radiobtn.setWhatsThis(
"""Select this button to perform a Second-Order Moeller Plesset calculation."""
)
self.dfttyp_combox.setWhatsThis(
"""Select an available density functional in GAMESS.""")
self.gridsize_combox.setWhatsThis(
"""Select the grid spacing for the DFT calculation.""")
self.core_electrons_checkbox.setWhatsThis(
"""Check this box to include both the valence and core electrons in the MP2 calculation."""
)
self.density_conv_combox.setWhatsThis(
"""Selects the accuracy of the electron density convergence for the calculation (CONV)."""
)
self.rmsd_combox.setWhatsThis(
"""Gradient convergence tolerance (OPTTOL), in Hartree/Bohr. Convergence of a geometry search requires the largest component of the gradient to be less than this value, and the root mean square gradient less than 1/3 of OPTTOL. (default=0.0001)"""
)
self.iterations_spinbox.setWhatsThis(
"""Maximum number of SCF iteration cycles (MAXIT).""")
self.edit_input_file_cbox.setWhatsThis(
"""Opens the INP file generated by NanoEngineer-1 in a text editor."""
)
self.whats_this_btn.setWhatsThis("""What's This Help Utility""")
self.run_job_btn.setWhatsThis(
"""Save GAMESS parameters, generates the INP file and launches the GAMESS job."""
)
self.save_btn.setWhatsThis(
"""Save GAMESS parameters and generates the INP file. It does not launch the GAMESS job."""
)
self.cancel_btn.setWhatsThis("""Cancels changes and closes dialog.""")
