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Merged
merged 2 commits into from
Oct 14, 2025
Merged

Remove pyxtal wrapper #405

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a68d0b1
Remove pyxtal wrapper
pmrv Oct 14, 2025
e203561
Merge branch 'main' into pyxtal
jan-janssen Oct 14, 2025
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3 changes: 1 addition & 2 deletions .ci_support/environment-old.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -10,10 +10,9 @@ dependencies:
- plotly =4.14.3
- pymatgen =2022.2.1
- pyscal3 =3.2.5
- pyxtal =0.5.5
- scikit-learn =1.2.1
- scipy =1.9.3
- spglib =1.16.5
- sqsgenerator =0.2
- hatchling =1.27.0
- hatch-vcs =0.4.0
- hatch-vcs =0.4.0
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@coderabbitai coderabbitai bot Oct 14, 2025

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🛠️ Refactor suggestion | 🟠 Major

🧩 Analysis chain

Validate need and compatibility of hatch-vcs here

  • Is hatch-vcs required in this runtime CI env, or only via pyproject [build-system] during build? If the latter, consider dropping it from this env to reduce solve surface.
  • Please verify hatch-vcs 0.4.0 is available on conda-forge for all CI OS/Python combos and is compatible with hatchling 1.27.0.

🌐 Web query:

Is hatch-vcs version 0.4.0 available on conda-forge and which Python versions does it support? Also, what hatchling version range does hatch-vcs 0.4.0 require?

💡 Result:

Short answer:

  • Is 0.4.0 on conda-forge? No — conda-forge currently shows 0.5.0; version 0.4.0 is available on the Anaconda/main channel (anaconda.org). [1][2]

  • Python versions supported by hatch-vcs (per PyPI): Requires Python >= 3.9 (classifiers list support for 3.9, 3.10, 3.11, 3.12, 3.13). [1]

  • hatchling requirement for hatch-vcs 0.4.0: I don't yet have a definitive packaged metadata line for the hatchling version range for the 0.4.0 release — would you like me to fetch the 0.4.0 release metadata (pyproject/setup metadata) and return the exact hatchling version requirement?

Sources: PyPI project page for hatch-vcs; Anaconda / conda-forge package listings. [1] PyPI hatch-vcs page. [2] Anaconda / conda-forge package pages.

🏁 Script executed:

#!/bin/bash
curl -s https://pypi.org/pypi/hatch-vcs/0.4.0/json | jq '.info.requires_dist'

Length of output: 51

Update or remove hatch-vcs in environment-old.yml

  • hatch-vcs 0.4.0 isn’t on conda-forge (only 0.5.0); pinning 0.4.0 forces use of the default channel.
  • If this env only needs hatch-vcs at build time (via pyproject[build-system]), drop it here; otherwise bump to 0.5.0 (requires Python ≥ 3.9 and hatchling ≥ 1.1.0, satisfied by hatchling 1.27.0).
🤖 Prompt for AI Agents 
In .ci_support/environment-old.yml around line 18, the pinned package "hatch-vcs
=0.4.0" is not available on conda-forge and forces use of the default channel;
either remove the entry if hatch-vcs is only required at build time (declared in
pyproject[build-system]), or update the version to "hatch-vcs =0.5.0" and ensure
the environment specifies Python >=3.9 and hatchling >=1.1.0 (e.g., hatchling
1.27.0) so the newer hatch-vcs can be installed from conda-forge instead of
falling back to the default channel.

1 change: 0 additions & 1 deletion .ci_support/environment.yml
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Expand Up @@ -14,7 +14,6 @@ dependencies:
- plotly =6.3.1
- pymatgen =2025.6.14
- pyscal3 =3.3.0
- pyxtal =1.1.1
- scikit-learn =1.7.2
- scipy =1.16.2
- spglib =2.6.0
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1 change: 0 additions & 1 deletion README.md
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Expand Up @@ -48,7 +48,6 @@ stk.plot3d(structure)
* `stk.build.high_index_surface()`
* `stk.build.get_high_index_surface_info()`
* `stk.build.sqs_structures()`
* `stk.build.pyxtal()`
* `stk.build.B2()`
* `stk.build.C14()`
* `stk.build.C15()`
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1 change: 0 additions & 1 deletion pyproject.toml
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Expand Up @@ -56,7 +56,6 @@ phonopy = [
"phonopy==2.43.2",
"spglib==2.6.0",
]
pyxtal = ["pyxtal==1.1.1"]

[tool.ruff]
exclude = [".ci_support", "tests", "setup.py", "_version.py"]
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2 changes: 0 additions & 2 deletions structuretoolkit/build/__init__.py
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@@ -1,7 +1,6 @@
from structuretoolkit.build.aimsgb import get_grainboundary_info, grainboundary
from structuretoolkit.build.compound import B2, C14, C15, C36, D03
from structuretoolkit.build.mesh import create_mesh
from structuretoolkit.build.random import pyxtal
from structuretoolkit.build.sqs import sqs_structures
from structuretoolkit.build.surface import (
get_high_index_surface_info,
Expand All @@ -17,7 +16,6 @@
"C36",
"D03",
"create_mesh",
"pyxtal",
"sqs_structures",
"get_high_index_surface_info",
"high_index_surface",
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107 changes: 0 additions & 107 deletions structuretoolkit/build/random.py
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77 changes: 0 additions & 77 deletions tests/test_pyxtal.py
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