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.. testcode :: AbinsCastepSimple
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benzene_wrk = Abins(AbInitioProgram="CASTEP", VibrationalOrPhononFile="benzene.phonon",
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- QuantumOrderEventsNumber="1")
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+ QuantumOrderEventsNumber="1", CacheDirectory="/dev/null" )
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for name in benzene_wrk.getNames():
@@ -85,7 +85,7 @@ Output:
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.. testcode :: AbinsCrystalSimple
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- wrk=Abins(AbInitioProgram="CRYSTAL", VibrationalOrPhononFile="b3lyp.out", QuantumOrderEventsNumber="1")
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+ wrk=Abins(AbInitioProgram="CRYSTAL", VibrationalOrPhononFile="b3lyp.out", QuantumOrderEventsNumber="1", CacheDirectory="/dev/null" )
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for name in wrk.getNames():
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print(name)
@@ -117,7 +117,8 @@ Output:
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wrk_verbose=Abins(AbInitioProgram="CASTEP", VibrationalOrPhononFile="benzene.phonon",
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ExperimentalFile="benzene_experimental.dat",
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TemperatureInKelvin=10, BinWidthInWavenumber=1.0, SampleForm="Powder", Instrument="TOSCA",
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- Atoms="H, atom1, atom2", SumContributions=True, QuantumOrderEventsNumber="1", ScaleByCrossSection="Incoherent")
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+ Atoms="H, atom1, atom2", SumContributions=True, QuantumOrderEventsNumber="1", ScaleByCrossSection="Incoherent",
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+ CacheDirectory="/dev/null")
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for name in wrk_verbose.getNames():
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print(name)
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