From 14bd44af90f6dfd4cea8d645445f3301271ea3d0 Mon Sep 17 00:00:00 2001 From: Josh Horton Date: Tue, 10 Dec 2024 13:09:13 +0000 Subject: [PATCH 1/2] add an atom mapping error --- gufe/mapping/__init__.py | 1 + gufe/mapping/errors.py | 5 +++++ 2 files changed, 6 insertions(+) create mode 100644 gufe/mapping/errors.py diff --git a/gufe/mapping/__init__.py b/gufe/mapping/__init__.py index e77a7208..ae825376 100644 --- a/gufe/mapping/__init__.py +++ b/gufe/mapping/__init__.py @@ -4,4 +4,5 @@ from .atom_mapper import AtomMapper from .atom_mapping import AtomMapping from .componentmapping import ComponentMapping +from .errors import AtomMappingError from .ligandatommapping import LigandAtomMapping diff --git a/gufe/mapping/errors.py b/gufe/mapping/errors.py new file mode 100644 index 00000000..6198bea7 --- /dev/null +++ b/gufe/mapping/errors.py @@ -0,0 +1,5 @@ +# This code is part of OpenFE and is licensed under the MIT license. +# For details, see https://github.com/OpenFreeEnergy/gufe + +class AtomMappingError(Exception): + """Error when an atom mapping could not be created.""" \ No newline at end of file From 7c4770974d77e53fd2a53c8d53ac9f8511fd9db9 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 10 Dec 2024 13:34:01 +0000 Subject: [PATCH 2/2] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- gufe/mapping/errors.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/gufe/mapping/errors.py b/gufe/mapping/errors.py index 6198bea7..2f5bd229 100644 --- a/gufe/mapping/errors.py +++ b/gufe/mapping/errors.py @@ -1,5 +1,6 @@ # This code is part of OpenFE and is licensed under the MIT license. # For details, see https://github.com/OpenFreeEnergy/gufe + class AtomMappingError(Exception): - """Error when an atom mapping could not be created.""" \ No newline at end of file + """Error when an atom mapping could not be created."""