From cd89adab4687b9b072a6d6ed797ca6001b6bc147 Mon Sep 17 00:00:00 2001 From: "Andrew S. Rosen" Date: Fri, 16 Aug 2024 23:08:31 -0400 Subject: [PATCH 1/6] Create py.typed As recommended in [pep 0561](https://peps.python.org/pep-0561/), a blank `py.typed` marker should be included when type hints are used so downstream codes can type check with `mypy` and similar tools. --- mace/py.typed | 1 + 1 file changed, 1 insertion(+) create mode 100644 mace/py.typed diff --git a/mace/py.typed b/mace/py.typed new file mode 100644 index 00000000..8b137891 --- /dev/null +++ b/mace/py.typed @@ -0,0 +1 @@ + From cc06aefbae33e66deeed6f586f51c9e8ae7a8516 Mon Sep 17 00:00:00 2001 From: "Andrew S. Rosen" Date: Sat, 17 Aug 2024 08:31:47 -0400 Subject: [PATCH 2/6] Update pyproject.toml --- pyproject.toml | 3 +++ 1 file changed, 3 insertions(+) diff --git a/pyproject.toml b/pyproject.toml index 05037dc7..5914716b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -38,3 +38,6 @@ ignore-paths = [ "^mace/tools/torch_geometric/.*$", "^mace/tools/scatter.py$", ] + +[tool.setuptools.package-data] +mace = ["py.typed"] From 263265a0eeb6e5452f5c4534bdce4accfe780df5 Mon Sep 17 00:00:00 2001 From: "Andrew S. Rosen" Date: Sat, 17 Aug 2024 08:43:12 -0400 Subject: [PATCH 3/6] Update pyproject.toml --- pyproject.toml | 3 +++ 1 file changed, 3 insertions(+) diff --git a/pyproject.toml b/pyproject.toml index 5914716b..eb5b8794 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,3 +1,6 @@ +[project] +name = "mace" + [build-system] requires = [ "setuptools>=42", From e05b11b29902c0368c3f155b5e4cd4ebd6ff34d1 Mon Sep 17 00:00:00 2001 From: "Andrew S. Rosen" Date: Sat, 17 Aug 2024 08:44:29 -0400 Subject: [PATCH 4/6] Update pyproject.toml --- pyproject.toml | 6 ------ 1 file changed, 6 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index eb5b8794..05037dc7 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,3 @@ -[project] -name = "mace" - [build-system] requires = [ "setuptools>=42", @@ -41,6 +38,3 @@ ignore-paths = [ "^mace/tools/torch_geometric/.*$", "^mace/tools/scatter.py$", ] - -[tool.setuptools.package-data] -mace = ["py.typed"] From 77ae06f9aa60c43efdef418e4f91fe8482f6c3ca Mon Sep 17 00:00:00 2001 From: "Andrew S. Rosen" Date: Sat, 17 Aug 2024 08:45:47 -0400 Subject: [PATCH 5/6] Create MANIFEST.in --- MANIFEST.in | 1 + 1 file changed, 1 insertion(+) create mode 100644 MANIFEST.in diff --git a/MANIFEST.in b/MANIFEST.in new file mode 100644 index 00000000..cf8dae6c --- /dev/null +++ b/MANIFEST.in @@ -0,0 +1 @@ +include mace/py.typed From b542c358fbed909efd3c3c13189ad239d36f2425 Mon Sep 17 00:00:00 2001 From: Ilyes Batatia <48651863+ilyes319@users.noreply.github.com> Date: Thu, 22 Aug 2024 22:46:59 +0100 Subject: [PATCH 6/6] Fix pair repulsion help str --- mace/tools/arg_parser.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/mace/tools/arg_parser.py b/mace/tools/arg_parser.py index 38034335..56f79986 100644 --- a/mace/tools/arg_parser.py +++ b/mace/tools/arg_parser.py @@ -128,7 +128,7 @@ def build_default_arg_parser() -> argparse.ArgumentParser: ) parser.add_argument( "--pair_repulsion", - help="use amsgrad variant of optimizer", + help="use pair repulsion term with ZBL potential", action="store_true", default=False, )