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from __future__ import (absolute_import, division, print_function)
from mantid.simpleapi import Abins, mtd, DeleteWorkspace
from AbinsModules import AbinsConstants, AbinsTestHelpers
class HelperTestingClass(object):
def __init__(self):
self._temperature = 10 # K
self._sample_form = "Powder"
self._instrument_name = "TOSCA"
self._atoms = ""
self._sum_contributions = True
self._cross_section_factor = "Incoherent"
self._extension = {"CASTEP": ".phonon", "CRYSTAL": ".out", "DMOL3": ".outmol", "GAUSSIAN": ".log"}
self._output_name = "output_workspace"
self._ref = "reference_workspace"
self._quantum_order_event = None
self._system_name = None
def set_bin_width(self, width):
if not (isinstance(width, float) and 1.0 <= width <= 10.0):
raise ValueError("Invalid bin width: {}. ".format(width) + "Valid range is [1.0, 10.0] cm^-1")
self._bin_width = width
def set_instrument_name(self, instrument_name=None):
if instrument_name in AbinsConstants.ALL_INSTRUMENTS:
self._instrument_name = instrument_name
else:
raise ValueError("Wrong instrument.")
def set_scale(self, scale=None):
if isinstance(scale, float) and scale > 0.0:
self._scale = scale
else:
raise ValueError("Wrong scale.")
def set_ab_initio_program(self, ab_initio_program=None):
if ab_initio_program in AbinsConstants.ALL_SUPPORTED_AB_INITIO_PROGRAMS:
self._ab_initio_program = ab_initio_program
raise RuntimeError("Unsupported ab initio program: %s " % ab_initio_program)
def set_order(self, order=None):
orders = [AbinsConstants.QUANTUM_ORDER_ONE, AbinsConstants.QUANTUM_ORDER_TWO,
AbinsConstants.QUANTUM_ORDER_THREE, AbinsConstants.QUANTUM_ORDER_FOUR]
if order in orders:
self._quantum_order_event = order
else:
raise RuntimeError(
"Unsupported number of quantum order event %s" % order)
def set_name(self, name):
if isinstance(name, str):
self._system_name = name
self._output_name = name
raise RuntimeError(
"Invalid name. Name should be a string but it is %s " % type(name))
def set_cross_section(self, cross_section=None):
self._cross_section_factor = cross_section
def case_from_scratch(self):
"""
User performs calculation from scratch (not loaded from hdf file). All data is calculated.
"""
VibrationalOrPhononFile=self._system_name + self._extension[self._ab_initio_program],
TemperatureInKelvin=self._temperature, SampleForm=self._sample_form, Instrument=self._instrument_name,
BinWidthInWavenumber=self._bin_width, Atoms=self._atoms, SumContributions=self._sum_contributions,
QuantumOrderEventsNumber=str(self._quantum_order_event), Scale=self._scale,
ScaleByCrossSection=self._cross_section_factor, OutputWorkspace=self._output_name)
def case_restart_diff_t(self):
"""
The considered testing scenario looks as follows. First the user performs the simulation for T=10K (first run).
Then the user changes T to 20K (second run). For T=20K S has to be recalculated. After that the user performs
simulation with the same parameters as for the initial simulation, e.g., T=10K (third run). In the third run all
required data will be read from hdf file. It is checked if workspace for the initial run and the third run is
the same (should be the same).
"""
temperature_for_test = self._temperature + 10 # 20K
wrk_name = self._system_name
# T = 10 K
VibrationalOrPhononFile=self._system_name + self._extension[self._ab_initio_program],
TemperatureInKelvin=self._temperature, SampleForm=self._sample_form, Instrument=self._instrument_name,
BinWidthInWavenumber=self._bin_width, Atoms=self._atoms, SumContributions=self._sum_contributions,
Scale=self._scale, QuantumOrderEventsNumber=str(self._quantum_order_event),
ScaleByCrossSection=self._cross_section_factor, OutputWorkspace=wrk_name + "init")
VibrationalOrPhononFile=self._system_name + self._extension[self._ab_initio_program],
TemperatureInKelvin=temperature_for_test, SampleForm=self._sample_form, Instrument=self._instrument_name,
BinWidthInWavenumber=self._bin_width,
Atoms=self._atoms, SumContributions=self._sum_contributions, Scale=self._scale,
QuantumOrderEventsNumber=str(self._quantum_order_event), ScaleByCrossSection=self._cross_section_factor,
OutputWorkspace=wrk_name + "_mod")
# T = 10 K
VibrationalOrPhononFile=self._system_name + self._extension[self._ab_initio_program],
TemperatureInKelvin=self._temperature, SampleForm=self._sample_form, Instrument=self._instrument_name,
BinWidthInWavenumber=self._bin_width, Atoms=self._atoms, SumContributions=self._sum_contributions,
Scale=self._scale, QuantumOrderEventsNumber=str(self._quantum_order_event),
ScaleByCrossSection=self._cross_section_factor, OutputWorkspace=self._output_name)
def case_restart_diff_order(self, order=None):
"""
The considered testing scenario looks as follows. First calculations are performed for
self._quantum_order_event. Then calculations are performed for order (different quantum order event). In case
order > self._quantum_order_event then S should be calculated. Otherwise, it will be loaded from an hdf file.
:param order: number of quantum order event for which restart should be done.
"""
self.case_from_scratch()
DeleteWorkspace(self._output_name)
Abins(AbInitioProgram=self._ab_initio_program,
VibrationalOrPhononFile=self._system_name + self._extension[self._ab_initio_program],
TemperatureInKelvin=self._temperature, SampleForm=self._sample_form, Instrument=self._instrument_name,
BinWidthInWavenumber=self._bin_width, Atoms=self._atoms, SumContributions=self._sum_contributions,
Scale=self._scale, QuantumOrderEventsNumber=str(order), ScaleByCrossSection=self._cross_section_factor,
OutputWorkspace=self._output_name)
def __del__(self):
"""
Destructor removes output files after tests and workspaces.
:return:
"""
try:
AbinsTestHelpers.remove_output_files(list_of_names=[self._system_name])
except TypeError:
# nothing to remove but it is OK
pass
# ----------------------------------------------------------------------------------------------------------------
# Tests for 1D S
# ----------------------------------------------------------------------------------------------------------------
Krzysztof Dymkowski
committed
class AbinsCRYSTALTestScratch(stresstesting.MantidStressTest, HelperTestingClass):
In this benchmark it is tested if calculation from scratch with input data from CRYSTAL and for 1-4 quantum
order events is correct.
"""
Krzysztof Dymkowski
committed
ref_result = None
def runTest(self):
HelperTestingClass.__init__(self)
self.ref_result = name + ".nxs"
self.set_name(name)
self.set_order(AbinsConstants.QUANTUM_ORDER_FOUR)
self.case_from_scratch()
def excludeInPullRequests(self):
return True
def validate(self):
self.tolerance = 1e-2
return self._output_name, self.ref_result
# ----------------------------------------------------------------------------------------------------------------
class AbinsCRYSTALTestBiggerSystem(stresstesting.MantidStressTest, HelperTestingClass):
"""
In this benchmark it is tested if calculation from scratch with input data from CRYSTAL and for only 1 quantum
order event is correct.
"""
Krzysztof Dymkowski
committed
ref_result = None
def runTest(self):
HelperTestingClass.__init__(self)
Krzysztof Dymkowski
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name = "Crystalb3lypScratchAbins"
self.ref_result = name + ".nxs"
self.set_name(name)
self.set_order(AbinsConstants.QUANTUM_ORDER_ONE)
self.case_from_scratch()
def validate(self):
self.tolerance = 1e-1
return self._output_name, self.ref_result
# ----------------------------------------------------------------------------------------------------------------
class AbinsCRYSTALTestT(stresstesting.MantidStressTest, HelperTestingClass):
"""
In this benchmark scenario of restart is considered in which data for other temperature already exists in an hdf
file. In this benchmark input data from CRYSTAL DFT program is used.
Krzysztof Dymkowski
committed
ref_result = None
def runTest(self):
HelperTestingClass.__init__(self)
self.ref_result = name + ".nxs"
self.set_name(name)
self.set_order(AbinsConstants.QUANTUM_ORDER_TWO)
self.case_restart_diff_t()
def excludeInPullRequests(self):
return True
return self._output_name, self.ref_result
# ----------------------------------------------------------------------------------------------------------------
class AbinsCRYSTALTestLargerOrder(stresstesting.MantidStressTest, HelperTestingClass):
In this benchmark it is tested if calculation from restart with input data from CRYSTAL is correct. Requested order
of quantum event is larger than the one which is saved to an hdf file so S has to be calculated.
"""
Krzysztof Dymkowski
committed
ref_result = None
def runTest(self):
HelperTestingClass.__init__(self)
self.ref_result = name + ".nxs"
self.set_name(name)
self.set_order(AbinsConstants.QUANTUM_ORDER_TWO)
self.case_restart_diff_order(AbinsConstants.QUANTUM_ORDER_THREE)
def excludeInPullRequests(self):
return True
return self._output_name, self.ref_result
# ----------------------------------------------------------------------------------------------------------------
class AbinsCRYSTALTestSmallerOrder(stresstesting.MantidStressTest, HelperTestingClass):
In this benchmark it is tested if calculation from restart with input data from CRYSTAL is correct. Requested
order of quantum event is smaller than the one which is saved to an hdf file so S is loaded from an hdf file.
"""
Krzysztof Dymkowski
committed
ref_result = None
def runTest(self):
HelperTestingClass.__init__(self)
self.ref_result = name + ".nxs"
self.set_name(name)
self.set_order(AbinsConstants.QUANTUM_ORDER_TWO)
self.case_restart_diff_order(AbinsConstants.QUANTUM_ORDER_ONE)
def validate(self):
return self._output_name, self.ref_result
class AbinsCRYSTALTestScale(stresstesting.MantidStressTest, HelperTestingClass):
"""
In this benchmark it is tested if scaling is correct.
"""
_wrk_1 = None
_ref_result = None
def runTest(self):
HelperTestingClass.__init__(self)
self.set_name(name)
self.set_order(AbinsConstants.QUANTUM_ORDER_TWO)
self.set_scale(scale=scaling_factor)
self.case_from_scratch()
def validate(self):
self.tolerance = 1e-1
return self._output_name, self.ref_result
# noinspection PyAttributeOutsideInit,PyPep8Naming
class AbinsCASTEPNoH(stresstesting.MantidStressTest, HelperTestingClass):
"""
In this benchmark it is tested if calculation for systems without H is correct.
Krzysztof Dymkowski
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ref_result = None
def runTest(self):
HelperTestingClass.__init__(self)
name = "Na2SiF6_CASTEP"
self.ref_result = name + ".nxs"
self.set_name(name)
self.set_order(AbinsConstants.QUANTUM_ORDER_FOUR)
self.set_cross_section(cross_section="Total")
self.case_from_scratch()
self._wrk_1 = self._output_name
return self._output_name, self.ref_result
# noinspection PyAttributeOutsideInit,PyPep8Naming
class AbinsCASTEP1DDispersion(stresstesting.MantidStressTest, HelperTestingClass):
"""
In this benchmark it is tested if calculation of S from phonon dispersion is correct (1D case).
"""
tolerance = None
ref_result = None
def runTest(self):
HelperTestingClass.__init__(self)
name = "Mapi"
self.ref_result = name + ".nxs"
self.set_name(name)
self.set_order(AbinsConstants.QUANTUM_ORDER_ONE)
self.case_from_scratch()
self._wrk_1 = self._output_name
def validate(self):
self.tolerance = 1e-1
return self._output_name, self.ref_result
Krzysztof Dymkowski
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class AbinsDMOL3TestScratch(stresstesting.MantidStressTest, HelperTestingClass):
"""
In this benchmark it is tested if calculation from scratch with input data from DMOL3 and for 1-4 quantum
order events is correct.
"""
tolerance = None
ref_result = None
def runTest(self):
HelperTestingClass.__init__(self)
name = "Na2SiF6_DMOL3"
self.ref_result = name + ".nxs"
Krzysztof Dymkowski
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self.set_name(name)
self.set_order(AbinsConstants.QUANTUM_ORDER_FOUR)
self.set_cross_section(cross_section="Total")
self.case_from_scratch()
def excludeInPullRequests(self):
return True
def validate(self):
self.tolerance = 1e-2
return self._output_name, self.ref_result
class AbinsGAUSSIANestScratch(stresstesting.MantidStressTest, HelperTestingClass):
"""
In this benchmark it is tested if calculation from scratch with input data from GAUSSIAN and for 1-4 quantum
order events is correct.
"""
tolerance = None
ref_result = None
def runTest(self):
HelperTestingClass.__init__(self)
name = "C6H5Cl-Gaussian"
self.ref_result = name + ".nxs"
self.set_name(name)
self.set_order(AbinsConstants.QUANTUM_ORDER_FOUR)
self.set_cross_section(cross_section="Incoherent")
self.case_from_scratch()
def excludeInPullRequests(self):
return True
def validate(self):
self.tolerance = 1e-2
return self._output_name, self.ref_result
class AbinsBinWidth(stresstesting.MantidStressTest, HelperTestingClass):
"""
In this benchmark it is tested if calculation with bin width different than the default value is correct.
Calculation performed for crystalline benzene for 1st and 2nd quantum event for output from CASTEP and bin width
3 cm^-1. This system test should be fast so no need for excludeInPullRequests flag.
"""
tolerance = None
ref_result = None
def runTest(self):
HelperTestingClass.__init__(self)
name = "BenzeneBinWidthCASTEP"
self.ref_result = name + ".nxs"
self.set_name(name)
self.set_order(AbinsConstants.QUANTUM_ORDER_TWO)
self.set_cross_section(cross_section="Incoherent")
self.set_bin_width(width=3.0)
self.case_from_scratch()
def validate(self):
self.tolerance = 1e-2
return self._output_name, self.ref_result
class AbinsCASTEPIsotopes(stresstesting.MantidStressTest, HelperTestingClass):
"""
In this benchmark it is tested if calculation of the system with isotopic substitutions: H -> 2H, Li -> 7Li,
produces correct results. Input data is generated by CASTEP. This system test should be fast so no need for
excludeInPullRequests flag.
"""
tolerance = None
ref_result = None
def runTest(self):
HelperTestingClass.__init__(self)
name = "LiOH_H2O_2D2O_CASTEP"
self.ref_result = name + ".nxs"
self.set_ab_initio_program("CASTEP")
self.set_name(name)
self.set_order(AbinsConstants.QUANTUM_ORDER_ONE)
self.set_cross_section(cross_section="Incoherent")
self.set_bin_width(width=2.0)
self.case_from_scratch()
def validate(self):
self.tolerance = 1e-2
return self._output_name, self.ref_result