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Merged
VsevolodX merged 3 commits into from
Dec 29, 2025
Merged

Feature/sof 7782 1 Fix: made version #263

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ef0f1b2
chore: bump made
VsevolodX Dec 29, 2025
b4d946b
chore: small updates
VsevolodX Dec 29, 2025
c24ff88
chore: pt
VsevolodX Dec 29, 2025
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3 changes: 2 additions & 1 deletion config.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -31,7 +31,8 @@ default:
- uncertainties==3.1.6
- jinja2
- pymatgen-analysis-defects<=2024.4.23
- mat3ra-made==2025.12.16.post0
- mat3ra-periodic-table
- mat3ra-made>=2025.12.29.post0
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⚠️ Potential issue | 🔴 Critical

🧩 Analysis chain

🏁 Script executed:

# First, let's examine the config.yml file to see the full context of all dependencies
cat config.yml | head -50

Repository: Exabyte-io/api-examples

Length of output: 1812

🏁 Script executed:

# Search for all mat3ra-made references in the repository
rg 'mat3ra-made' -C 3

Repository: Exabyte-io/api-examples

Length of output: 734

🏁 Script executed:

# Check PyPI for mat3ra-made version information
curl -s https://pypi.org/pypi/mat3ra-made/json | jq -r '.info | {name, version}' 2>/dev/null || echo "PyPI lookup failed or package not found"

Repository: Exabyte-io/api-examples

Length of output: 127

Fix version constraint: mat3ra-made>=2025.12.29.post0 does not exist.

The specified version >=2025.12.29.post0 cannot be satisfied. The latest available version on PyPI is 2025.12.16.post0. Installation will fail with this constraint.

Additionally, this differs from most other packages in the file that use exact pins (e.g., pandas==1.5.3, ase==3.25.0), though pyproject.toml does use >=2025.8.13.post0 for mat3ra-made, suggesting flexible versioning is intentional. Determine the correct minimum version that exists and whether an upper bound should be added for stability.

🤖 Prompt for AI Agents 
In config.yml around line 34, the mat3ra-made version constraint
(>=2025.12.29.post0) references a non-existent release; change it to a valid
minimum (e.g., >=2025.12.16.post0 or match pyproject.toml with
>=2025.8.13.post0) and, for stability, add an appropriate upper bound (for
example <2026.0.0) or switch to an exact pin if you want deterministic installs
consistent with the other packages.

# packages below are used when made is installed from GH wheel (made should be installed from below)
# - https://exabyte-io.github.io/made/mat3ra_made-0.1.dev1+ge64d360b8-py3-none-any.whl
# - mat3ra-code
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6 changes: 3 additions & 3 deletions other/materials_designer/create_maxwell_disorder.ipynb
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Expand Up @@ -43,8 +43,8 @@
"source": [
"MATERIAL_INDEX = 0\n",
"\n",
"# Temperature-like disorder parameter\n",
"DISORDER_PARAMETER = 300.0\n",
"# Temperature-like disorder parameter, close to temperature in eV.\n",
"DISORDER_PARAMETER = 3.0\n",
Comment on lines +46 to +47
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⚠️ Potential issue | 🟠 Major

Unit inconsistency: comment claims eV but code uses Kelvin.

The comment at Line 46 states the parameter is "close to temperature in eV," but Line 166 prints T={DISORDER_PARAMETER}K (Kelvin), and the documentation at Lines 23-24 states "temperature in Kelvin for Maxwell-Boltzmann distribution." This inconsistency will confuse users about which units to use.

Either update the comment to match the Kelvin convention used throughout the notebook, or update Lines 23-24 and 166 to use eV consistently.

🔎 Proposed fix to align units with Kelvin 
-# Temperature-like disorder parameter, close to temperature in eV.
+# Temperature disorder parameter in Kelvin (K).
 DISORDER_PARAMETER = 3.0
🤖 Prompt for AI Agents 
In other/materials_designer/create_maxwell_disorder.ipynb around lines 46-47
(and also check doc lines 23-24 and the print at line 166), the inline comment
wrongly says "eV" while the notebook and print use Kelvin; change the comment
and any parameter docstring to state "temperature in Kelvin" (K) to match the
rest of the notebook, and ensure any user-facing print/notes remain "K";
alternatively, if you prefer eV, convert DISORDER_PARAMETER to eV consistently
and update the docstring and print to display eV — pick one unit and make the
comment, documentation (lines ~23-24), and print (line 166) consistent.

"\n",
"# Random seed for reproducibility (set to None for random behavior)\n",
"RANDOM_SEED = 0\n",
Expand Down Expand Up @@ -207,7 +207,7 @@
"outputs": [],
"source": [
"from utils.jupyterlite import set_materials\n",
"\n",
"material_with_disorder.name = f\"{material.name} + Maxwell Disorder (T={DISORDER_PARAMETER})\"\n",
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⚠️ Potential issue | 🟠 Major

Add unit to the material name for clarity.

The material name includes the disorder parameter value but omits the unit. Users viewing this material later won't know whether the value is in Kelvin, eV, or another unit. Add the unit suffix to match the convention used elsewhere in the notebook.

🔎 Proposed fix to include unit 
-material_with_disorder.name = f"{material.name} + Maxwell Disorder (T={DISORDER_PARAMETER})"
+material_with_disorder.name = f"{material.name} + Maxwell Disorder (T={DISORDER_PARAMETER}K)"

Note: Use "K" if Kelvin is the intended unit, or "eV" if that's the actual unit after resolving the inconsistency flagged in the previous comment.

🤖 Prompt for AI Agents 
In other/materials_designer/create_maxwell_disorder.ipynb around line 210, the
material name string includes the disorder parameter value but omits the unit;
update the f-string to append the appropriate unit suffix (e.g., "K" for Kelvin
or "eV" if that is the intended unit per the earlier comment) so the name
becomes "{material.name} + Maxwell Disorder (T={DISORDER_PARAMETER} K)" or
"{material.name} + Maxwell Disorder (T={DISORDER_PARAMETER} eV)" as appropriate;
choose and apply the correct unit consistent with the rest of the notebook.

"set_materials(material_with_disorder)"
]
}
Expand Down