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1 parent a0a121f commit eeba27cCopy full SHA for eeba27c
aiida_cp2k/calculations/__init__.py
@@ -46,9 +46,9 @@ class Cp2kCalculation(CalcJob):
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_DEFAULT_TRAJECT_FORCES_FILE_NAME = _DEFAULT_PROJECT_NAME + "-frc-1.xyz"
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_DEFAULT_TRAJECT_CELL_FILE_NAME = _DEFAULT_PROJECT_NAME + "-1.cell"
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_DEFAULT_PARENT_CALC_FLDR_NAME = "parent_calc/"
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- _DEFAULT_COORDS_FILE_NAME = "aiida.coords.xyz"
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- _DEFAULT_INPUT_TRAJECT_XYZ_FILE_NAME = "trajectory.xyz"
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- _DEFAULT_INPUT_CELL_FILE_NAME = "reftraj.cell"
+ _DEFAULT_COORDS_FILE_NAME = _DEFAULT_PROJECT_NAME + ".coords.xyz"
+ _DEFAULT_INPUT_TRAJECT_XYZ_FILE_NAME = _DEFAULT_PROJECT_NAME + "trajectory.xyz"
+ _DEFAULT_INPUT_CELL_FILE_NAME = _DEFAULT_PROJECT_NAME + ".reftraj.cell"
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_DEFAULT_PARSER = "cp2k_base_parser"
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@classmethod
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