Source code for psi4.driver.p4util.exceptions

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# Psi4: an open-source quantum chemistry software package
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# Copyright (c) 2007-2018 The Psi4 Developers.
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"""Module with non-generic exceptions classes."""
from __future__ import absolute_import

from psi4 import core
from psi4 import extras


[docs]class PsiException(Exception): """Error class for Psi.""" extras._success_flag_ = False pass
[docs]class ValidationError(PsiException): """Error called for problems with the input file. Prints error message *msg* to standard output stream and output file. """ def __init__(self, msg): PsiException.__init__(self, msg) # print("%s" % repr(msg)) self.message = '\nPsiException: %s\n\n' % repr(msg)
[docs]class ParsingError(PsiException): """Error called for problems parsing a text file. Prints error message *msg* to standard output stream and output file. """ def __init__(self, msg): PsiException.__init__(self,msg) self.message = '\nPsiException: %s\n\n' % msg
[docs]class PsiImportError(PsiException): """Error called for problems import python dependencies. Prints error message *msg* to standard output stream and output file. """ def __init__(self, msg): PsiException.__init__(self,msg) self.message = '\nPsiException: %s\n\n' % msg
[docs]class TestComparisonError(PsiException): """Error called when a test case fails due to a failed compare_values() call. Prints error message *msg* to standard output stream and output file. """ def __init__(self, msg): PsiException.__init__(self, msg) self.message = '\nPsiException: %s\n\n' % msg
[docs]class ConvergenceError(PsiException): """Error called for problems with converging and iterative method. Parameters ---------- eqn_description : str Type of QC routine that has failed (e.g., SCF) iteration : int What iteration we failed on """ def __init__(self, eqn_description, iteration): msg = "Could not converge %s in %d iterations." % (eqn_description, iteration) PsiException.__init__(self, msg) self.iteration = iteration self.message = msg core.print_out('\nPsiException: %s\n\n' % (msg))
[docs]class OptimizationConvergenceError(ConvergenceError): """Error called for problems with geometry optimizer.""" def __init__(self, eqn_description, iteration, wfn): ConvergenceError.__init__(self, eqn_description, iteration) self.wfn = wfn
[docs]class SCFConvergenceError(ConvergenceError): """Error called for problems with SCF iterations. Parameters ---------- wfn : psi4.core.Wavefunction Wavefunction at time of exception e_conv : float Change in energy for last iteration d_conv : float RMS change in density for last iteration """ def __init__(self, eqn_description, iteration, wfn, e_conv, d_conv): ConvergenceError.__init__(self, eqn_description, iteration) self.e_conv = e_conv self.d_conv = d_conv self.wfn = wfn
[docs]class CSXError(PsiException): """Error called when CSX generation fails. """ def __init__(self, msg): PsiException.__init__(self, msg) self.message = '\nCSXException: %s\n\n' % msg
[docs]class ManagedMethodError(PsiException): def __init__(self, circs): if circs[5] == '': msg = """{0}: Method '{1}' with {2} '{3}' and REFERENCE '{4}' not available{5}""".format(*circs) else: msg = """{0}: Method '{1}' with {2} '{3}' and REFERENCE '{4}' not directable to QC_MODULE '{5}'""".format(*circs) PsiException.__init__(self, msg) self.message = '\nPsiException: %s\n\n' % msg
[docs]class Dftd3Error(PsiException): """ """ def __init__(self, msg): PsiException.__init__(self, msg) self.message = '\nDftd3Error: %s\n\n' % msg
[docs]class PastureRequiredError(PsiException): """Error called when the specified value of *option* requires some module(s) from Psi4Pasture, but could not be imported. """ msg_tmpl = """Psi4Pasture module(s) [{modlist}] are required to change the default value of {opt} """ install_instructions = """ Note: Psi4Pasture is currently in an experimental state with no reliable install procedure yet, but this is what it would look like. To Build Psi4Pasture and install the required modules within your current Psi4 installation >>> # clone the pasture repo >>> git clone https://github.com/psi4/psi4pasture.git >>> cmake -H. -Bobjdir -Dpsi4_DIR=$PSI4_INSTALL_PREFIX/share/cmake/psi4 {module_args} >>> # $PSI4_INSTALL_PREFIX is the $CMAKE_INSTALL_PREFIX for the psi4 >>> # install you want to install pasture to >>> # build + install install location is detected automatically >>> cd objdir >>> make && make install See https://github.com/psi4/psi4pasture for more details Or to install using psi4's own build system add {module_args} to cmake command line when building psi4. """ pasture_required_modules = { "RUN_CCTRANSORT": ["ccsort", "transqt2"] } def __init__(self, option): mods_str = ", ".join([m for m in PastureRequiredError.pasture_required_modules[option]]) msg = PastureRequiredError.msg_tmpl.format(opt = option, modlist = mods_str) PsiException.__init__(self, msg) module_cmake_args = " ".join([ "-DENABLE_{}=ON".format(module) for module in PastureRequiredError.pasture_required_modules[option]]) msg += PastureRequiredError.install_instructions.format(module_args = module_cmake_args) self.message = '\nPsiException: {}\n\n'.format(msg) core.print_out(self.message)