From 03841692aff69cc6896e0000a597603c6267a80a Mon Sep 17 00:00:00 2001
From: Janosh Riebesell <janosh.riebesell@gmail.com>
Date: Thu, 11 Jan 2024 10:44:24 +0100
Subject: [PATCH] replace MACE git install with mace-torch pypi pkg

---
 .github/workflows/testing.yml | 1 -
 .pre-commit-config.yaml       | 2 +-
 matcalc/neb.py                | 2 +-
 pyproject.toml                | 6 +-----
 4 files changed, 3 insertions(+), 8 deletions(-)

diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml
index 1bef8d9..dee72de 100644
--- a/.github/workflows/testing.yml
+++ b/.github/workflows/testing.yml
@@ -37,7 +37,6 @@ jobs:
       - name: Install dependencies
         run: |
           pip install numpy
-          pip install mace@git+https://github.com/ACEsuit/mace
           pip install --quiet -r requirements.txt -r requirements-ci.txt
           pip install -e '.[models]'
       - name: pytest
diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index e39eecd..d7e62af 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -6,7 +6,7 @@ ci:
 
 repos:
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.1.9
+    rev: v0.1.11
     hooks:
       - id: ruff
         args: [--fix]
diff --git a/matcalc/neb.py b/matcalc/neb.py
index e069166..9b69ff0 100644
--- a/matcalc/neb.py
+++ b/matcalc/neb.py
@@ -58,7 +58,7 @@ def __init__(
 
     @classmethod
     def from_end_images(
-        cls,
+        cls: type[NEBCalc],
         start_struct: Structure,
         end_struct: Structure,
         calculator: str | Calculator = "M3GNet-MP-2021.2.8-DIRECT-PES",
diff --git a/pyproject.toml b/pyproject.toml
index 40d3be7..ee9bec6 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -43,9 +43,7 @@ dependencies = ["ase", "joblib", "phonopy", "pymatgen"]
 version = "0.0.4"
 
 [project.optional-dependencies]
-models = ["chgnet", "matgl>=0.9.0"]
-# can't add "mace@git+https://github.com/ACEsuit/mace" due to requires_dist Error:
-# Can't have direct dependency on git repo when attempting PyPI upload
+models = ["chgnet", "mace-torch", "matgl>=0.9.0"]
 
 [tool.setuptools]
 packages = ["matcalc"]
@@ -56,9 +54,7 @@ line-length = 120
 select = ["ALL"]
 ignore = [
     "ANN101",
-    "ANN102",
     "ANN401",
-    "B019",    # functools.lru_cache on methods can lead to memory leaks
     "COM812",  # trailing comma missing
     "D105",    # Missing docstring in magic method
     "D205",    # 1 blank line required between summary line and description