diff --git a/atomistics/calculators/ase.py b/atomistics/calculators/ase.py index 5b4d452f..e998cc84 100644 --- a/atomistics/calculators/ase.py +++ b/atomistics/calculators/ase.py @@ -107,7 +107,7 @@ def calc_static_with_ase( output_keys=OutputStatic.keys(), ): return OutputStatic( - **{k: getattr(ASEExecutor, k) for k in OutputStatic.fields()} + **{k: getattr(ASEExecutor, k) for k in OutputStatic.keys()} ).get( ASEExecutor(ase_structure=structure, ase_calculator=ase_calculator), *output_keys, @@ -120,7 +120,7 @@ def _calc_md_step_with_ase( structure.calc = ase_calculator MaxwellBoltzmannDistribution(atoms=structure, temperature_K=temperature) ASEOutputMolecularDynamics = OutputMolecularDynamics( - **{k: getattr(ASEExecutor, k) for k in OutputMolecularDynamics.fields()} + **{k: getattr(ASEExecutor, k) for k in OutputMolecularDynamics.keys()} ) cache = {q: [] for q in output_keys} for i in range(int(run / thermo)): diff --git a/atomistics/calculators/qe.py b/atomistics/calculators/qe.py index d48bdaf9..3048cf3d 100644 --- a/atomistics/calculators/qe.py +++ b/atomistics/calculators/qe.py @@ -208,7 +208,7 @@ def calc_static_with_qe( calculation_name=calculation_name, working_directory=working_directory ) return OutputStatic( - **{k: getattr(QEStaticParser, k) for k in OutputStatic.fields()} + **{k: getattr(QEStaticParser, k) for k in OutputStatic.keys()} ).get(QEStaticParser(filename=output_file_name), *output_keys) diff --git a/atomistics/workflows/elastic/workflow.py b/atomistics/workflows/elastic/workflow.py index 16d564ba..5fbbba01 100644 --- a/atomistics/workflows/elastic/workflow.py +++ b/atomistics/workflows/elastic/workflow.py @@ -62,5 +62,5 @@ def analyse_structures(self, output_dict, output_keys=OutputElastic.keys()): self._data["e0"] = ene0 self._data["A2"] = A2 return OutputElastic( - **{k: getattr(ElasticProperties, k) for k in OutputElastic.fields()} + **{k: getattr(ElasticProperties, k) for k in OutputElastic.keys()} ).get(ElasticProperties(elastic_matrix=elastic_matrix), *output_keys) diff --git a/atomistics/workflows/evcurve/debye.py b/atomistics/workflows/evcurve/debye.py index abe9b9d7..50a79bdb 100644 --- a/atomistics/workflows/evcurve/debye.py +++ b/atomistics/workflows/evcurve/debye.py @@ -230,7 +230,7 @@ def get_thermal_properties( output_keys=OutputThermodynamic.keys(), ): return OutputThermodynamic( - **{k: getattr(DebyeThermalProperties, k) for k in OutputThermodynamic.fields()} + **{k: getattr(DebyeThermalProperties, k) for k in OutputThermodynamic.keys()} ).get( DebyeThermalProperties( fit_dict=fit_dict, diff --git a/atomistics/workflows/evcurve/workflow.py b/atomistics/workflows/evcurve/workflow.py index 177fcf96..d081868e 100644 --- a/atomistics/workflows/evcurve/workflow.py +++ b/atomistics/workflows/evcurve/workflow.py @@ -178,7 +178,7 @@ def analyse_structures( self._fit_dict = OutputEnergyVolumeCurve( **{ k: getattr(EnergyVolumeCurveProperties, k) - for k in OutputEnergyVolumeCurve.fields() + for k in OutputEnergyVolumeCurve.keys() } ).get( EnergyVolumeCurveProperties( diff --git a/atomistics/workflows/phonons/workflow.py b/atomistics/workflows/phonons/workflow.py index 2cbc2fcc..dc47ebd5 100644 --- a/atomistics/workflows/phonons/workflow.py +++ b/atomistics/workflows/phonons/workflow.py @@ -234,7 +234,7 @@ def analyse_structures(self, output_dict, output_keys=OutputPhonons.keys()): forces_lst = [output_dict[k] for k in sorted(output_dict.keys())] self.phonopy.forces = forces_lst self._phonopy_dict = OutputPhonons( - **{k: getattr(PhonopyProperties, k) for k in OutputPhonons.fields()} + **{k: getattr(PhonopyProperties, k) for k in OutputPhonons.keys()} ).get( PhonopyProperties( phonopy_instance=self.phonopy, @@ -296,7 +296,7 @@ def get_thermal_properties( return OutputThermodynamic( **{ k: getattr(PhonopyThermalProperties, k) - for k in OutputThermodynamic.fields() + for k in OutputThermodynamic.keys() } ).get(PhonopyThermalProperties(phonopy_instance=self.phonopy), *output_keys) diff --git a/atomistics/workflows/quasiharmonic.py b/atomistics/workflows/quasiharmonic.py index 13171c95..3cd6bc5b 100644 --- a/atomistics/workflows/quasiharmonic.py +++ b/atomistics/workflows/quasiharmonic.py @@ -115,7 +115,7 @@ def get_thermal_properties( return OutputThermodynamic( **{ k: getattr(QuasiHarmonicThermalProperties, k) - for k in OutputThermodynamic.fields() + for k in OutputThermodynamic.keys() } ).get( QuasiHarmonicThermalProperties(