From 922b77530b6364a14f6a369848de3dd48fd05289 Mon Sep 17 00:00:00 2001 From: Jimmy Shen Date: Fri, 7 Oct 2022 15:18:45 -0700 Subject: [PATCH 1/3] fixed docstring --- pymatgen/analysis/diffusion/neb/full_path_mapper.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/pymatgen/analysis/diffusion/neb/full_path_mapper.py b/pymatgen/analysis/diffusion/neb/full_path_mapper.py index 7c65de6..028ec1b 100644 --- a/pymatgen/analysis/diffusion/neb/full_path_mapper.py +++ b/pymatgen/analysis/diffusion/neb/full_path_mapper.py @@ -218,8 +218,7 @@ def get_structure_from_entries( sites for the migration species decorated with a "insertion_energy" property. Args: - base_entries: List of entries that only contains the host lattice - inserted_entries: List of entries that contains the inserted structures + entries: List of entries, must contain a mixture of inserted and empty structures. migrating_ion_entry: The metallic phase of the working ion, used to calculate insertion energies. Additional Kwargs: @@ -251,10 +250,11 @@ def get_structure_from_entries( base_entries.append(ient) if len(base_entries) == 0: - logger.debug(f"No base entries found among {[ient.composition.formula for ient in entries]}") + logger.debug(f"No base entries found among {[ient.composition.formula for ient in entries]}, make sure you include one.") return [] - if len(base_entries) == 0: - logger.debug(f"No inserted entries found among {[ient.composition.formula for ient in entries]}") + + if len(inserted_entries) == 0: + logger.debug(f"No inserted entries found among {[ient.composition.formula for ient in entries]}, make sure you include one.") return [] l_base_and_inserted = process_entries( From a5435920b6b7f33d53674d1250745b765ed4251d Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 7 Oct 2022 22:21:56 +0000 Subject: [PATCH 2/3] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- pymatgen/analysis/diffusion/neb/full_path_mapper.py | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/pymatgen/analysis/diffusion/neb/full_path_mapper.py b/pymatgen/analysis/diffusion/neb/full_path_mapper.py index 028ec1b..77b5dac 100644 --- a/pymatgen/analysis/diffusion/neb/full_path_mapper.py +++ b/pymatgen/analysis/diffusion/neb/full_path_mapper.py @@ -250,11 +250,15 @@ def get_structure_from_entries( base_entries.append(ient) if len(base_entries) == 0: - logger.debug(f"No base entries found among {[ient.composition.formula for ient in entries]}, make sure you include one.") + logger.debug( + f"No base entries found among {[ient.composition.formula for ient in entries]}, make sure you include one." + ) return [] - + if len(inserted_entries) == 0: - logger.debug(f"No inserted entries found among {[ient.composition.formula for ient in entries]}, make sure you include one.") + logger.debug( + f"No inserted entries found among {[ient.composition.formula for ient in entries]}, make sure you include one." + ) return [] l_base_and_inserted = process_entries( From 4fccad36ddf38548f744652a25703fb1e9302dbd Mon Sep 17 00:00:00 2001 From: Jimmy Shen Date: Fri, 7 Oct 2022 15:26:31 -0700 Subject: [PATCH 3/3] lint --- pymatgen/analysis/diffusion/neb/full_path_mapper.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/pymatgen/analysis/diffusion/neb/full_path_mapper.py b/pymatgen/analysis/diffusion/neb/full_path_mapper.py index 77b5dac..bb76ed2 100644 --- a/pymatgen/analysis/diffusion/neb/full_path_mapper.py +++ b/pymatgen/analysis/diffusion/neb/full_path_mapper.py @@ -251,13 +251,15 @@ def get_structure_from_entries( if len(base_entries) == 0: logger.debug( - f"No base entries found among {[ient.composition.formula for ient in entries]}, make sure you include one." + f"No base entries found among {[ient.composition.formula for ient in entries]}, " + "make sure you include one." ) return [] if len(inserted_entries) == 0: logger.debug( - f"No inserted entries found among {[ient.composition.formula for ient in entries]}, make sure you include one." + f"No inserted entries found among {[ient.composition.formula for ient in entries]}, " + "make sure you include one." ) return []