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fix schema
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  • src/atomate2/common/schemas

1 file changed

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src/atomate2/common/schemas/qha.py

Lines changed: 8 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -148,32 +148,32 @@ def from_phonon_runs(
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# add kwargs to change the names and file types
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qha.plot_helmholtz_volume().savefig(
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f"{kwargs.get('helmholtz_volume_filename','helmholtz_volume')}"
151-
f".{kwargs.get('plot_type','eps')}"
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f".{kwargs.get('plot_type','pdf')}"
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)
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qha.plot_volume_temperature().savefig(
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f"{kwargs.get('volume_temperature_plot','volume_temperature')}"
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f".{kwargs.get('plot_type','eps')}"
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f".{kwargs.get('plot_type','pdf')}"
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)
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qha.plot_thermal_expansion().savefig(
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f"{kwargs.get('thermal_expansion_plot','thermal_expansion.eps')}"
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f".{kwargs.get('plot_type','eps')}"
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f"{kwargs.get('thermal_expansion_plot','thermal_expansion')}"
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f".{kwargs.get('plot_type','pdf')}"
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)
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qha.plot_gibbs_temperature().savefig(
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f"{kwargs.get('gibbs_temperature_plot', 'gibbs_temperature')}"
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f".{kwargs.get('plot_type','eps')}"
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f".{kwargs.get('plot_type','pdf')}"
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)
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qha.plot_bulk_modulus_temperature().savefig(
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f"{kwargs.get('bulk_modulus_plot', 'bulk_modulus_temperature')}"
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f".{kwargs.get('plot_type','eps')}"
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f".{kwargs.get('plot_type','pdf')}"
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)
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qha.plot_heat_capacity_P_numerical().savefig(
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f"{kwargs.get('heat_capacity_plot', 'heat_capacity_P_numerical')}"
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f".{kwargs.get('plot_type','eps')}"
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f".{kwargs.get('plot_type','pdf')}"
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)
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# qha.plot_heat_capacity_P_polyfit().savefig("heat_capacity_P_polyfit.eps")
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qha.plot_gruneisen_temperature().savefig(
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f"{kwargs.get('gruneisen_temperature_plot', 'gruneisen_temperature')}"
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f".{kwargs.get('plot_type','eps')}"
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f".{kwargs.get('plot_type','pdf')}"
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)
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qha.write_helmholtz_volume(

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