delete unused enums Model + ElemColorMode

janosh · janosh · commit ee296bc7a588 · 2025-04-08T16:00:52.000-04:00
diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
@@ -8,7 +8,7 @@ default_install_hook_types: [pre-commit, commit-msg]
 
 repos:
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.11.2
+    rev: v0.11.4
     hooks:
       - id: ruff
         args: [--fix]
@@ -67,7 +67,7 @@ repos:
         exclude: ^(site/src/figs/.+\.svelte|data/wbm/20.+\..+|site/src/(routes|figs).+\.(yaml|json)|changelog.md)$
 
   - repo: https://github.com/pre-commit/mirrors-eslint
-    rev: v9.23.0
+    rev: v9.24.0
     hooks:
       - id: eslint
         types: [file]
@@ -82,12 +82,12 @@ repos:
           - "@stylistic/eslint-plugin"
 
   - repo: https://github.com/RobertCraigie/pyright-python
-    rev: v1.1.397
+    rev: v1.1.398
     hooks:
       - id: pyright
 
   - repo: https://github.com/python-jsonschema/check-jsonschema
-    rev: 0.31.3
+    rev: 0.32.1
     hooks:
       - id: check-jsonschema
         files: ^pymatviz/keys\.yml$
diff --git a/examples/compare_elastic_constants.py b/examples/compare_elastic_constants.py
@@ -18,7 +18,7 @@
 from ase.units import GPa
 from emmet.core.elasticity import ElasticityDoc
 from mace.calculators import mace_mp
-from matcalc.elasticity import ElasticityCalc
+from matcalc.benchmark import ElasticityCalc
 from tqdm import tqdm
 
 import pymatviz as pmv
@@ -30,7 +30,7 @@
     raise SystemExit(0) from None
 
 pmv.set_plotly_template("pymatviz_white")
-checkpoint = "https://github.com/ACEsuit/mace-mp/releases/download/mace_matpes_0/MACE-matpes-pbe-omat-ft.model"
+checkpoint = "https://github.com/ACEsuit/mace-foundations/releases/download/mace_matpes_0/MACE-matpes-pbe-omat-ft.model"
 
 
 # %%
diff --git a/examples/diatomics/calc_mlip_diatomic_curves.py b/examples/diatomics/calc_mlip_diatomic_curves.py
@@ -100,7 +100,7 @@ def calc_diatomic_curve(
 
 
 if __name__ == "__main__":
-    mace_chkpt_url = "https://github.com/ACEsuit/mace-mp/releases/download"
+    mace_chkpt_url = "https://github.com/ACEsuit/mace-foundations/releases/download"
     checkpoints = {
         # "mace-mpa-0-medium": f"{mace_chkpt_url}/mace_mpa_0/mace-mpa-0-medium.model",
         "mace-omat-0-medium": f"{mace_chkpt_url}/mace_omat_0/mace-omat-0-medium.model",
diff --git a/examples/matpes/eda.py b/examples/matpes/eda.py
@@ -18,15 +18,12 @@
 module_dir = os.path.dirname(__file__)
 
 
-# %% 20240214-MatPES-178070-r2SCAN generated in collaboration with Shyue Ping Ong's
-# group and Aaron Kaplan is unpublished data as of 2024-07-10, to be shared
-# MIT-licensed in late 2024 at the earliest
-with gzip.open(
-    f"{module_dir}/20240214-MatPES-178070-r2SCAN.json.gz", mode="rt"
-) as file:
+# %%
+r2scan_path = f"{module_dir}/20240214-MatPES-178070-r2SCAN.json.gz"
+pbe_path = f"{module_dir}/20240214-MatPES-183027-PBE.json.gz"
+with gzip.open(r2scan_path, mode="rt") as file:
     r2scan_data = json.load(file)
-# examples/matpes/20240214-MatPES-183027-PBE.json.gz
-with gzip.open(f"{module_dir}/20240214-MatPES-183027-PBE.json.gz", mode="rt") as file:
+with gzip.open(pbe_path, mode="rt") as file:
     pbe_data = json.load(file)
 
 n_r2scan, n_pbe = 178_070, 183_027
@@ -59,14 +56,12 @@
 fig.show()
 # pmv.save_fig(fig, "energy-hist.pdf")
 
-# @janosh 2024-05-15: initially surprised by the difference in r2scan/pbe energy distros
-# how could energy differences between two similar chemistries always be similar across
-# r2SCAN and PBE if the distribution for r2SCAN is so much wider
-
-
-# %% seems fine. parity plot reveals this nice collection of bands which looks like
-# within each chemical system, you indeed get consistent energy differences. just across
-# different systems, the zero-level energies differ wildly
+# @janosh 2024-05-15: initially surprised by the difference in r2SCAN and PBE energy
+# distributions. how could energy differences between two similar chemistries always be
+# similar across r2SCAN and PBE if the distribution for r2SCAN is much wider?
+# Update: Seems fine actually. Parity plot reveals this nice collection of bands which
+# looks like within each chemical system, you indeed get consistent energy differences.
+# just across different systems, the zero-level energies differ wildly
 fig = go.Figure()
 
 fig.add_scatter(
@@ -144,7 +139,7 @@
 df_per_elem[pbe_col] = (df_pbe_frac_comp * df_pbe[col_name].to_numpy()[:, None]).mean()
 
 
-# %% cohesive energies should (and do) look nearly identical between r2scan and pbe
+# %% cohesive energies should (and do) look nearly identical between r2SCAN and PBE
 per_elem_cohesive_energy = {
     key: list(dct.values()) for key, dct in df_per_elem.to_dict(orient="index").items()
 }
@@ -156,7 +151,7 @@
 fig.show()
 
 
-# %% which elements have a higher share of missing r2scan data
+# %% which elements have a higher share of missing r2SCAN data
 fig = pmv.ptable_heatmap_plotly(
     (pbe_elem_counts - r2scan_elem_counts) / pbe_elem_counts,
     colorbar=dict(
@@ -208,7 +203,7 @@
 # pmv.save_fig(fig, "r2scan-spacegroup-hist.pdf")
 
 
-# %% most calcs missing r2SCAN results have 4 sites, almost all 2 or 3-site r2scan calcs
+# %% most calcs missing r2SCAN results have 4 sites, almost all 2 or 3-site r2SCAN calcs
 # completed
 fig = go.Figure()
 
diff --git a/pymatviz/cluster/composition/plot.py b/pymatviz/cluster/composition/plot.py
@@ -45,6 +45,9 @@ def _generate_colorbar_ticks(
 ) -> tuple[list[float] | None, list[str] | None]:
     """Generate custom tick values and text for color bars.
 
+    This function could become redundant if plotly ever adds native support for
+    arcsinh or symlog colorbar scales. Tracked in https://github.com/plotly/plotly.js/issues/221.
+
     Args:
         color_scale: The color scale type ("linear", "log", "arcsinh") or a dictionary
             with custom scale configuration.
diff --git a/pymatviz/enums.py b/pymatviz/enums.py
@@ -901,17 +901,6 @@ class Task(LabelEnum):
     thermal_transport = "thermal_transport", "Thermal Transport"
 
 
-@unique
-class Model(LabelEnum):
-    """Model names."""
-
-    # key, label, color
-    m3gnet_ms = "m3gnet", "M3GNet-MS", "blue"
-    chgnet_030 = "chgnet-v0.3.0", "CHGNet v0.3.0", "orange"
-    mace_mp = "mace-mp-0-medium", "MACE-MP", "green"
-    pbe = "pbe", "PBE", "gray"
-
-
 @unique
 class ElemCountMode(LabelEnum):
     """Mode of counting elements in a chemical formula."""
@@ -939,16 +928,6 @@ class ElemCountMode(LabelEnum):
     )
 
 
-@unique
-class ElemColorMode(LabelEnum):
-    """Mode of coloring elements in structure visualizations or periodic table
-    plots.
-    """
-
-    # key, label, color
-    element_types = "element-types", "Element Types", "blue"
-
-
 @unique
 class ElemColorScheme(LabelEnum):
     """Names of element color palettes.
diff --git a/tests/keys-schema.yml b/tests/keys-schema.yml
@@ -24,7 +24,7 @@ propertyNames:
 additionalProperties:
   type: object
   propertyNames:
-    pattern: "^[a-z0-9_]+$" # Allow numbers in key names for r2scan etc.
+    pattern: "^[a-z0-9_]+$" # Allow numbers in key names for r2SCAN etc.
   additionalProperties:
     "$ref": "#/definitions/key_entry"
   minProperties: 1 # Each category must have at least one key
diff --git a/tests/test_enums.py b/tests/test_enums.py
@@ -5,7 +5,7 @@
 
 import pytest
 
-from pymatviz.enums import Key, LabelEnum, Model, StrEnum
+from pymatviz.enums import Key, LabelEnum, StrEnum
 
 
 # ruff: noqa: RUF001
@@ -29,12 +29,6 @@ def test_str_enum() -> None:
         assert StrEnum.__name__ == "StrEnum"
 
 
-def test_model_enum() -> None:
-    assert Model.mace_mp == "mace-mp-0-medium"
-    assert Model.mace_mp.label == "MACE-MP"
-    assert Model.mace_mp.description == "green"
-
-
 def test_key_enum() -> None:
     # access any attribute to trigger @unique decorator check
     assert Key.energy_per_atom == "energy_per_atom"
diff --git a/tests/test_io.py b/tests/test_io.py
@@ -46,7 +46,7 @@ def test_save_fig(
 
     if any(var in os.environ for var in env_disable):
         # if CI env var is set, we should not save the figure
-        assert not os.path.exists(path)
+        assert not os.path.isfile(path)
         return
 
     assert os.path.isfile(path)
