Update MACE (#352)

* Update MACE * Fix tests * Fix log for non-strings * Update gitignore * Fix log test when message is None --------- Co-authored-by: ElliottKasoar <[email protected]>
stfc · Nov 18, 2024 · 2f5976c · 2f5976c
1 parent 563742a
commit 2f5976c
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Showing 8 changed files with 11 additions and 5 deletions.
diff --git a/.gitignore b/.gitignore
@@ -20,6 +20,7 @@
 *.png
 *.svg
 *.xz
+*.txt
 ~*
 *~
 .project

diff --git a/README.md b/README.md
@@ -20,7 +20,7 @@ Tools for machine learnt interatomic potentials
 
 - Python >= 3.9
 - ASE >= 3.23
-- mace-torch = 0.3.6
+- mace-torch = 0.3.8
 - chgnet = 0.3.8 (optional)
 - matgl = 1.1.3 (optional)
 - sevenn = 0.10.0 (optional)

diff --git a/docs/source/getting_started/getting_started.rst b/docs/source/getting_started/getting_started.rst
@@ -9,7 +9,7 @@ Dependencies
 
 - Python >= 3.9
 - ASE >= 3.23
-- mace-torch = 0.3.6
+- mace-torch = 0.3.8
 - chgnet = 0.3.8 (optional)
 - matgl = 1.1.3 (optional)
 - sevenn = 0.10.0 (optional)

diff --git a/janus_core/helpers/log.py b/janus_core/helpers/log.py
@@ -80,6 +80,7 @@ def format(self, record: logging.LogRecord) -> str:
             Formatted log message.
         """
         # Parse JSON dump from codecarbon
+        record.msg = str(record.msg)
         if len(record.msg) > 1 and (record.msg[0] == "{" and record.msg[-1] == "}"):
             msg_dict = json.loads(record.msg)
             record.msg = ""

diff --git a/pyproject.toml b/pyproject.toml
@@ -29,7 +29,7 @@ janus = "janus_core.cli.janus:app"
 [tool.poetry.dependencies]
 ase = "^3.23"
 codecarbon = "^2.5.0"
-mace-torch = "0.3.6"
+mace-torch = "0.3.8"
 numpy = "^1.26.4"
 phonopy = "^2.23.1"
 python = "^3.9"

diff --git a/tests/models/MACE-OFF23_small.model b/tests/models/MACE-OFF23_small.model
diff --git a/tests/test_single_point.py b/tests/test_single_point.py
@@ -187,7 +187,9 @@ def test_single_point_molecule(tmp_path):
     assert atoms.info["mace_energy"] == pytest.approx(-14.035236305927514)
     assert "mace_forces" in atoms.arrays
     assert "mace_stress" in atoms.info
-    assert atoms.info["mace_stress"] == pytest.approx([0.0, 0.0, 0.0, 0.0, 0.0, 0.0])
+    assert atoms.info["mace_stress"] == pytest.approx(
+        [0.0, 0.0, 0.0, 0.0, 0.0, 0.0], abs=1e-5
+    )
 
 
 def test_invalid_prop():

diff --git a/tests/utils.py b/tests/utils.py
@@ -64,7 +64,9 @@ def assert_log_contains(
     with open(log_path, encoding="utf8") as log_file:
         logs = yaml.safe_load(log_file)
     # Nested join as log["message"] may be a list
-    messages = "".join("".join(log["message"]) for log in logs)
+    messages = "".join(
+        "".join(log["message"]) if log["message"] else "" for log in logs
+    )
 
     assert all(inc in messages for inc in includes)
     assert all(exc not in messages for exc in excludes)
-Original file line number
+Diff line change
@@ Expand Up / @@ -20,6 +20,7 @@ @@
     *.png
     *.svg
     *.xz
+    *.txt
     ~*
     *~
     .project
@@ Expand Down @@