From 19a4c7ece820a7dfa69d995fc19a99e72ea0dc2e Mon Sep 17 00:00:00 2001 From: Curtis Chong Date: Tue, 22 Jul 2025 18:06:57 -0700 Subject: [PATCH 1/3] update metatomic checkpoint to fix tests --- tests/models/test_metatomic.py | 2 +- torch_sim/models/metatomic.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/models/test_metatomic.py b/tests/models/test_metatomic.py index 98bad1ff..f467e4e7 100644 --- a/tests/models/test_metatomic.py +++ b/tests/models/test_metatomic.py @@ -28,7 +28,7 @@ def metatomic_calculator(device: torch.device): """Load a pretrained metatomic model for testing.""" return ase_calculator.MetatomicCalculator( model=load_model( - "https://huggingface.co/lab-cosmo/pet-mad/resolve/main/models/pet-mad-latest.ckpt" + "https://huggingface.co/lab-cosmo/pet-mad/resolve/v1.1.0/models/pet-mad-v1.1.0.ckpt" ).export(), device=device, ) diff --git a/torch_sim/models/metatomic.py b/torch_sim/models/metatomic.py index 7aafb8d0..47fda077 100644 --- a/torch_sim/models/metatomic.py +++ b/torch_sim/models/metatomic.py @@ -103,7 +103,7 @@ def __init__( ) if model == "pet-mad": - path = "https://huggingface.co/lab-cosmo/pet-mad/resolve/main/models/pet-mad-latest.ckpt" + path = "https://huggingface.co/lab-cosmo/pet-mad/resolve/v1.1.0/models/pet-mad-v1.1.0.ckpt" self._model = load_model(path).export() elif model.endswith(".ckpt"): path = model From 0fa3a68c5e8c0ecee1883a9f2f11ddb89be0993d Mon Sep 17 00:00:00 2001 From: Curtis Chong Date: Wed, 23 Jul 2025 07:41:13 -0700 Subject: [PATCH 2/3] update pymatviz source --- docs/_static/draw_pkg_treemap.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/_static/draw_pkg_treemap.py b/docs/_static/draw_pkg_treemap.py index f339a604..44775ead 100644 --- a/docs/_static/draw_pkg_treemap.py +++ b/docs/_static/draw_pkg_treemap.py @@ -5,7 +5,7 @@ # /// script # dependencies = [ -# "pymatviz @ git+https://github.com/janosh/pymatviz", +# "pymatviz>=0.16.0", # "plotly!=6.2.0", # TODO remove pin pending https://github.com/plotly/plotly.py/issues/5253#issuecomment-3016615635 # ] # /// From bc201568e112f57488bf3578cdc12e07237a9c27 Mon Sep 17 00:00:00 2001 From: Curtis Chong Date: Wed, 23 Jul 2025 07:45:18 -0700 Subject: [PATCH 3/3] try to fix vesin-torch dep issues --- examples/tutorials/metatomic_tutorial.py | 3 ++- examples/tutorials/using_graphpes_tutorial.py | 1 + 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/examples/tutorials/metatomic_tutorial.py b/examples/tutorials/metatomic_tutorial.py index 284ff2bf..54479439 100644 --- a/examples/tutorials/metatomic_tutorial.py +++ b/examples/tutorials/metatomic_tutorial.py @@ -4,7 +4,8 @@ # /// script # dependencies = [ # "metatrain[pet]==2025.7", -# "metatomic-torch>=0.1.1,<0.2" +# "metatomic-torch>=0.1.1,<0.2", +# "vesin-torch>=0.3.7", # ] # /// # diff --git a/examples/tutorials/using_graphpes_tutorial.py b/examples/tutorials/using_graphpes_tutorial.py index 7aea3531..7b84bf41 100644 --- a/examples/tutorials/using_graphpes_tutorial.py +++ b/examples/tutorials/using_graphpes_tutorial.py @@ -5,6 +5,7 @@ # dependencies = [ # "graph-pes>=0.0.30", # "torch==2.5", +# "vesin-torch>=0.3.7", # ] # /// #