diff --git a/janus_core/calculations/descriptors.py b/janus_core/calculations/descriptors.py index 3bb756c4..efa1a843 100644 --- a/janus_core/calculations/descriptors.py +++ b/janus_core/calculations/descriptors.py @@ -183,14 +183,10 @@ def output_files(self) -> None: dict[str, PathLike] Output file labels and paths. """ - output_files = {} - - output_files["log"] = self.log_kwargs["filename"] if self.logger else None - output_files["results"] = ( - self.write_kwargs["filename"] if self.write_results else None - ) - - return output_files + return { + "log": self.log_kwargs["filename"] if self.logger else None, + "results": self.write_kwargs["filename"] if self.write_results else None, + } def run(self) -> None: """Calculate descriptors for structure(s).""" diff --git a/janus_core/calculations/eos.py b/janus_core/calculations/eos.py index f63f5dc0..f87ffc94 100644 --- a/janus_core/calculations/eos.py +++ b/janus_core/calculations/eos.py @@ -276,19 +276,15 @@ def output_files(self) -> None: dict[str, PathLike] Output file labels and paths. """ - output_files = {} - - output_files["log"] = self.log_kwargs["filename"] if self.logger else None - output_files["generated_structures"] = ( - self.write_kwargs["filename"] if self.write_structures else None - ) - output_files["plot"] = ( - self.plot_kwargs["filename"] if self.plot_to_file else None - ) - output_files["fit"] = self.fit_file if self.write_results else None - output_files["raw"] = self.raw_file if self.write_results else None - - return output_files + return { + "log": self.log_kwargs["filename"] if self.logger else None, + "generated_structures": self.write_kwargs["filename"] + if self.write_structures + else None, + "plot": self.plot_kwargs["filename"] if self.plot_to_file else None, + "fit": self.fit_file if self.write_results else None, + "raw": self.raw_file if self.write_results else None, + } def run(self) -> EoSResults: """ diff --git a/janus_core/calculations/geom_opt.py b/janus_core/calculations/geom_opt.py index 3f2f476c..656673dc 100644 --- a/janus_core/calculations/geom_opt.py +++ b/janus_core/calculations/geom_opt.py @@ -272,15 +272,13 @@ def output_files(self) -> None: dict[str, PathLike] Output file labels and paths. """ - output_files = {} - - output_files["log"] = self.log_kwargs["filename"] if self.logger else None - output_files["optimized_structure"] = ( - self.write_kwargs["filename"] if self.write_results else None - ) - output_files["trajectory"] = self.traj_kwargs.get("filename") - - return output_files + return { + "log": self.log_kwargs["filename"] if self.logger else None, + "optimized_structure": self.write_kwargs["filename"] + if self.write_results + else None, + "trajectory": self.traj_kwargs.get("filename"), + } def set_optimizer(self) -> None: """Set optimizer for geometry optimization.""" diff --git a/janus_core/calculations/md.py b/janus_core/calculations/md.py index cc290dfa..f1bf1f80 100644 --- a/janus_core/calculations/md.py +++ b/janus_core/calculations/md.py @@ -526,33 +526,29 @@ def output_files(self) -> None: dict[str, PathLike] Output file labels and paths. """ - output_files = {} - - output_files["log"] = self.log_kwargs["filename"] if self.logger else None - output_files["stats"] = self.stats_file - output_files["trajectory"] = self.traj_file - output_files["final_structure"] = self.final_file - output_files["restarts"] = self.restart_files if self.restart_files else None - output_files["correlations"] = ( - self._correlations_file if self._correlations else None - ) - output_files["minimized_initial_structure"] = ( - self.minimize_kwargs["write_kwargs"]["filename"] - if self.minimize_kwargs["write_results"] - else None - ) - output_files["rdfs"] = ( - self._rdf_files - if self.post_process_kwargs.get("rdf_compute", False) - else None - ) - output_files["vafs"] = ( - self._vaf_files - if self.post_process_kwargs.get("vaf_compute", False) - else None - ) - - return output_files + return { + "log": self.log_kwargs["filename"] if self.logger else None, + "stats": self.stats_file, + "trajectory": self.traj_file, + "final_structure": self.final_file, + "restarts": self.restart_files if self.restart_files else None, + "correlations": (self._correlations_file if self._correlations else None), + "minimized_initial_structure": ( + self.minimize_kwargs["write_kwargs"]["filename"] + if self.minimize_kwargs["write_results"] + else None + ), + "rdfs": ( + self._rdf_files + if self.post_process_kwargs.get("rdf_compute", False) + else None + ), + "vafs": ( + self._vaf_files + if self.post_process_kwargs.get("vaf_compute", False) + else None + ), + } def _set_info(self) -> None: """Set time in fs, current dynamics step, and density to info.""" diff --git a/janus_core/calculations/neb.py b/janus_core/calculations/neb.py index f21b3247..4db0ca6d 100644 --- a/janus_core/calculations/neb.py +++ b/janus_core/calculations/neb.py @@ -375,22 +375,18 @@ def output_files(self) -> None: dict[str, PathLike] Output file labels and paths. """ - output_files = {} - - output_files["log"] = self.log_kwargs["filename"] if self.logger else None - output_files["results"] = self.results_file if self.write_results else None - output_files["plot"] = self.plot_file if self.plot_band else None - output_files["band"] = ( - self.write_kwargs["filename"] if self.write_band else None - ) - output_files["minimized_initial_structure"] = ( - self.init_struct_min_path if self.minimize else None - ) - output_files["minimized_final_structure"] = ( - self.final_struct_min_path if self.minimize else None - ) - - return output_files + return { + "log": self.log_kwargs["filename"] if self.logger else None, + "results": self.results_file if self.write_results else None, + "plot": self.plot_file if self.plot_band else None, + "band": (self.write_kwargs["filename"] if self.write_band else None), + "minimized_initial_structure": ( + self.init_struct_min_path if self.minimize else None + ), + "minimized_final_structure": ( + self.final_struct_min_path if self.minimize else None + ), + } def _set_neb(self) -> None: """Set NEB method and optimizer.""" diff --git a/janus_core/calculations/phonons.py b/janus_core/calculations/phonons.py index 43c86333..97af1589 100644 --- a/janus_core/calculations/phonons.py +++ b/janus_core/calculations/phonons.py @@ -422,44 +422,50 @@ def output_files(self) -> None: dict[str, PathLike] Output file labels and paths. """ - output_files = {} - - output_files["log"] = self.log_kwargs["filename"] if self.logger else None - output_files["params"] = self.phonopy_file if self.write_results else None - output_files["force_constants"] = ( - self.force_consts_file if self.force_consts_to_hdf5 else None - ) - output_files["bands"] = ( - self.bands_file if self.write_results and "bands" in self.calcs else None - ) - output_files["bands_plot"] = self.bands_plot_file if self.plot_to_file else None - output_files["dos"] = ( - self.dos_file if self.write_results and "dos" in self.calcs else None - ) - output_files["dos_plot"] = ( - self.dos_plot_file if self.plot_to_file and "dos" in self.calcs else None - ) - output_files["band_dos_plot"] = ( - self.bands_dos_plot_file - if self.plot_to_file and "dos" in self.calcs and "bands" in self.calcs - else None - ) - output_files["pdos"] = ( - self.pdos_file if self.write_results and "pdos" in self.calcs else None - ) - output_files["pdos_plot"] = ( - self.pdos_plot_file if self.plot_to_file and "pdos" in self.calcs else None - ) - output_files["thermal"] = ( - self.thermal_file - if self.write_results and "thermal" in self.calcs - else None - ) - output_files["minimized_initial_structure"] = ( - self.minimize_kwargs["write_kwargs"]["filename"] if self.minimize else None - ) - - return output_files + return { + "log": self.log_kwargs["filename"] if self.logger else None, + "params": self.phonopy_file if self.write_results else None, + "force_constants": ( + self.force_consts_file if self.force_consts_to_hdf5 else None + ), + "bands": ( + self.bands_file + if self.write_results and "bands" in self.calcs + else None + ), + "bands_plot": self.bands_plot_file if self.plot_to_file else None, + "dos": ( + self.dos_file if self.write_results and "dos" in self.calcs else None + ), + "dos_plot": ( + self.dos_plot_file + if self.plot_to_file and "dos" in self.calcs + else None + ), + "band_dos_plot": ( + self.bands_dos_plot_file + if self.plot_to_file and "dos" in self.calcs and "bands" in self.calcs + else None + ), + "pdos": ( + self.pdos_file if self.write_results and "pdos" in self.calcs else None + ), + "pdos_plot": ( + self.pdos_plot_file + if self.plot_to_file and "pdos" in self.calcs + else None + ), + "thermal": ( + self.thermal_file + if self.write_results and "thermal" in self.calcs + else None + ), + "minimized_initial_structure": ( + self.minimize_kwargs["write_kwargs"]["filename"] + if self.minimize + else None + ), + } def calc_force_constants( self, write_force_consts: bool | None = None, **kwargs diff --git a/janus_core/calculations/single_point.py b/janus_core/calculations/single_point.py index 0ca0a078..b14b1dcd 100644 --- a/janus_core/calculations/single_point.py +++ b/janus_core/calculations/single_point.py @@ -236,14 +236,10 @@ def output_files(self) -> None: dict[str, PathLike] Output file labels and paths. """ - output_files = {} - - output_files["log"] = self.log_kwargs["filename"] if self.logger else None - output_files["results"] = ( - self.write_kwargs["filename"] if self.write_results else None - ) - - return output_files + return { + "log": self.log_kwargs["filename"] if self.logger else None, + "results": (self.write_kwargs["filename"] if self.write_results else None), + } def _get_potential_energy(self) -> MaybeList[float]: """