findspingroup 0.13.13__tar.gz

findspingroup-0.13.13/LICENSE

@@ -0,0 +1,203 @@
+Copyright 2026 Yutong Yu
+
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findspingroup-0.13.13/PKG-INFO

@@ -0,0 +1,202 @@
+Metadata-Version: 2.4
+Name: findspingroup
+Version: 0.13.13
+Summary: Spin space group (SSG) symmetry analysis toolkit for magnetic materials. Automatically identifies and classifies SSGs, generating symmetry operations, spin Wyckoff positions, and spin Brillouin zones. Designed for integration with first-principles and high-throughput computational workflows.
+Author-email: Yutong Yu <karl.yt.yu@gmail.com>
+Maintainer-email: Yutong Yu <karl.yt.yu@gmail.com>
+License-Expression: Apache-2.0
+Project-URL: Homepage, https://github.com/LiuQH-lab/FindSpinGroup
+Project-URL: Repository, https://github.com/LiuQH-lab/FindSpinGroup
+Project-URL: Issues, https://github.com/LiuQH-lab/FindSpinGroup/issues
+Keywords: spin space group,magnetic symmetry,crystallography,spglib,spinCIF
+Classifier: Development Status :: 3 - Alpha
+Classifier: Intended Audience :: Science/Research
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Topic :: Scientific/Engineering :: Physics
+Requires-Python: >=3.11
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: numpy>=1.26.0
+Requires-Dist: scipy>=1.17.0
+Requires-Dist: seekpath>=2.1.0
+Requires-Dist: spglib>=2.6.0
+Requires-Dist: spintensor
+Provides-Extra: dev
+Requires-Dist: pytest>=8.4.2; extra == "dev"
+Dynamic: license-file
+
+# findspingroup
+
+`findspingroup` is a Python toolkit for identifying and analyzing **Spin Space Group (SSG)** symmetry of magnetic crystal structures.  
+Given a magnetic CIF file, it determines the corresponding spin space group, constructs a standardized primitive magnetic cell, and provides symmetry- and property-related results for downstream first-principles workflows.
+
+The project is designed for **research use**, **high-throughput screening**, and **integration with DFT pipelines**.
+
+## What it does
+
+Given a magnetic structure, `findspingroup` can:
+
+- identify the spin space group and index
+- construct primitive and standardized settings
+- expose symmetry operations and international-style symbols
+- export repo-generated `.scif` snapshots for roundtrip and workflow use
+- provide symmetry-constrained property outputs for downstream calculations
+
+## Installation
+
+### From PyPI
+
+```bash
+pip install findspingroup
+```
+
+Python version: `>= 3.11`
+
+### From source
+
+```bash
+git clone https://github.com/LiuQH-lab/FindSpinGroup.git
+cd FindSpinGroup
+pip install -e .
+```
+
+## 30-second example
+
+```python
+from findspingroup import example_path, find_spin_group
+
+result = find_spin_group(example_path("0.800_MnTe.mcif"))
+print(result.index)
+print(result.acc)
+print(result.convention_ssg_international_linear)
+```
+
+Minimal smoke check:
+
+```bash
+python - <<'PY'
+from findspingroup import example_path, find_spin_group
+result = find_spin_group(example_path("0.800_MnTe.mcif"))
+print(result.index)
+print(result.convention_ssg_international_linear)
+PY
+```
+
+## Supported inputs
+
+`findspingroup` accepts:
+
+- standard `.cif`
+- magnetic `.mcif`
+- repo-generated `.scif`
+- a narrow first-version magnetic `POSCAR` contract used by this project
+
+## Main API
+
+```python
+def find_spin_group(
+    cif: str,
+    space_tol: float = 0.02,
+    mtol: float = 0.02,
+    meigtol: float = 0.00002,
+    matrix_tol: float = 0.01,
+) -> MagSymmetryResult
+```
+
+The function returns a `MagSymmetryResult` object containing the symmetry analysis result.
+
+## Common outputs
+
+Useful fields on `MagSymmetryResult` include:
+
+- `index`
+- `acc`
+- `msg_num`
+- `msg_symbol`
+- `convention_ssg_international_linear`
+- `gspg_symbol_linear`
+- `scif`
+
+Example:
+
+```python
+from findspingroup import example_path, find_spin_group
+
+result = find_spin_group(example_path("1.237_VCl2.mcif"))
+
+print("index:", result.index)
+print("acc:", result.acc)
+print("msg:", result.msg_symbol)
+print("convention:", result.convention_ssg_international_linear)
+```
+
+## Input details
+
+`findspingroup` supports standard `.cif`, magnetic `.mcif`, the current
+repo-generated `.scif` files, and a narrow first-version `POSCAR` parser for
+repo-generated magnetic POSCAR text.
+
+* **Standard CIF**: Uses structural positions.
+* **MCIF (Magnetic CIF)**: Supports files generated by **FINDSYM**, **ISOTROPY**, or **Vesta**.
+    * The parser looks for `_atom_site_moment` tags.
+    * It automatically handles magnetic vectors ($m_x, m_y, m_z$).
+* **SCIF**: Supports the current repo-generated `.scif` contract for generator /
+  parser roundtrip work.
+* **POSCAR**: Currently supports the repo-generated `CrystalCell.to_poscar(...)`
+  contract only.
+    * official POSCAR structural variants:
+      * `Direct`
+      * `Cartesian`
+      * optional `Selective dynamics`
+      * one / three scale factors
+      * negative target-volume scale
+    * optional trailing `# MAGMOM=` line
+      * if absent, moments default to zero
+      * multiple `#`, tabs, and extra spaces around `MAGMOM =` are tolerated
+    * if no inline `MAGMOM` is present, a sibling `INCAR` `MAGMOM` entry is
+      also supported
+      * repeated entries such as `6*0.0`
+      * `;` inline statements
+      * `\\` continuation
+      * `#` / `!` comments
+    * `NIONS` scalar form is currently promoted to the default z axis
+    * basename `POSCAR` / `CONTCAR` or suffix `.poscar` / `.vasp`
+    * species names are still required; VASP4 species-omitted files are not yet supported
+
+## `.scif` export and roundtrip
+
+`findspingroup` can export a repo-generated spinCIF-style `.scif` snapshot from a
+`MagSymmetryResult`, and can also parse that generated `.scif` back through the
+same public input path.
+
+```python
+from findspingroup import example_path, find_spin_group
+
+result = find_spin_group(example_path("0.800_MnTe.mcif"))
+
+# Default public `.scif` output: legacy profile in the oriented-G0 setting.
+scif_text = result.scif
+
+# The same output is also available explicitly.
+assert scif_text == result.to_scif(profile="legacy", cell_mode="g0std_oriented")
+
+# Additional export profiles / cell modes exist for audit and roundtrip work.
+scif_working = result.to_scif(profile="spincif_working", cell_mode="g0std_oriented")
+scif_primitive = result.to_scif(profile="legacy", cell_mode="magnetic_primitive")
+```
+
+Current `.scif` generator rules:
+
+- repo-local FINDSPINGROUP metadata is emitted under CIF-legal
+  `_space_group_spin.fsg_*` tags
+- symmetry-operation and transform coefficients keep full precision by default
+- values close to simple fractions or common square-root forms may be written as
+  symbolic expressions such as `1/3`, `2/3`, or `sqrt(6)/3`
+- repo-generated `.scif` files can be parsed back with `find_spin_group(...)`
+  and are regression-tested to preserve the identified `index`
+
+## License
+This project is licensed under the Apache License, Version 2.0.
+See the LICENSE file for details.

findspingroup-0.13.13/README.md

@@ -0,0 +1,173 @@
+# findspingroup
+
+`findspingroup` is a Python toolkit for identifying and analyzing **Spin Space Group (SSG)** symmetry of magnetic crystal structures.  
+Given a magnetic CIF file, it determines the corresponding spin space group, constructs a standardized primitive magnetic cell, and provides symmetry- and property-related results for downstream first-principles workflows.
+
+The project is designed for **research use**, **high-throughput screening**, and **integration with DFT pipelines**.
+
+## What it does
+
+Given a magnetic structure, `findspingroup` can:
+
+- identify the spin space group and index
+- construct primitive and standardized settings
+- expose symmetry operations and international-style symbols
+- export repo-generated `.scif` snapshots for roundtrip and workflow use
+- provide symmetry-constrained property outputs for downstream calculations
+
+## Installation
+
+### From PyPI
+
+```bash
+pip install findspingroup
+```
+
+Python version: `>= 3.11`
+
+### From source
+
+```bash
+git clone https://github.com/LiuQH-lab/FindSpinGroup.git
+cd FindSpinGroup
+pip install -e .
+```
+
+## 30-second example
+
+```python
+from findspingroup import example_path, find_spin_group
+
+result = find_spin_group(example_path("0.800_MnTe.mcif"))
+print(result.index)
+print(result.acc)
+print(result.convention_ssg_international_linear)
+```
+
+Minimal smoke check:
+
+```bash
+python - <<'PY'
+from findspingroup import example_path, find_spin_group
+result = find_spin_group(example_path("0.800_MnTe.mcif"))
+print(result.index)
+print(result.convention_ssg_international_linear)
+PY
+```
+
+## Supported inputs
+
+`findspingroup` accepts:
+
+- standard `.cif`
+- magnetic `.mcif`
+- repo-generated `.scif`
+- a narrow first-version magnetic `POSCAR` contract used by this project
+
+## Main API
+
+```python
+def find_spin_group(
+    cif: str,
+    space_tol: float = 0.02,
+    mtol: float = 0.02,
+    meigtol: float = 0.00002,
+    matrix_tol: float = 0.01,
+) -> MagSymmetryResult
+```
+
+The function returns a `MagSymmetryResult` object containing the symmetry analysis result.
+
+## Common outputs
+
+Useful fields on `MagSymmetryResult` include:
+
+- `index`
+- `acc`
+- `msg_num`
+- `msg_symbol`
+- `convention_ssg_international_linear`
+- `gspg_symbol_linear`
+- `scif`
+
+Example:
+
+```python
+from findspingroup import example_path, find_spin_group
+
+result = find_spin_group(example_path("1.237_VCl2.mcif"))
+
+print("index:", result.index)
+print("acc:", result.acc)
+print("msg:", result.msg_symbol)
+print("convention:", result.convention_ssg_international_linear)
+```
+
+## Input details
+
+`findspingroup` supports standard `.cif`, magnetic `.mcif`, the current
+repo-generated `.scif` files, and a narrow first-version `POSCAR` parser for
+repo-generated magnetic POSCAR text.
+
+* **Standard CIF**: Uses structural positions.
+* **MCIF (Magnetic CIF)**: Supports files generated by **FINDSYM**, **ISOTROPY**, or **Vesta**.
+    * The parser looks for `_atom_site_moment` tags.
+    * It automatically handles magnetic vectors ($m_x, m_y, m_z$).
+* **SCIF**: Supports the current repo-generated `.scif` contract for generator /
+  parser roundtrip work.
+* **POSCAR**: Currently supports the repo-generated `CrystalCell.to_poscar(...)`
+  contract only.
+    * official POSCAR structural variants:
+      * `Direct`
+      * `Cartesian`
+      * optional `Selective dynamics`
+      * one / three scale factors
+      * negative target-volume scale
+    * optional trailing `# MAGMOM=` line
+      * if absent, moments default to zero
+      * multiple `#`, tabs, and extra spaces around `MAGMOM =` are tolerated
+    * if no inline `MAGMOM` is present, a sibling `INCAR` `MAGMOM` entry is
+      also supported
+      * repeated entries such as `6*0.0`
+      * `;` inline statements
+      * `\\` continuation
+      * `#` / `!` comments
+    * `NIONS` scalar form is currently promoted to the default z axis
+    * basename `POSCAR` / `CONTCAR` or suffix `.poscar` / `.vasp`
+    * species names are still required; VASP4 species-omitted files are not yet supported
+
+## `.scif` export and roundtrip
+
+`findspingroup` can export a repo-generated spinCIF-style `.scif` snapshot from a
+`MagSymmetryResult`, and can also parse that generated `.scif` back through the
+same public input path.
+
+```python
+from findspingroup import example_path, find_spin_group
+
+result = find_spin_group(example_path("0.800_MnTe.mcif"))
+
+# Default public `.scif` output: legacy profile in the oriented-G0 setting.
+scif_text = result.scif
+
+# The same output is also available explicitly.
+assert scif_text == result.to_scif(profile="legacy", cell_mode="g0std_oriented")
+
+# Additional export profiles / cell modes exist for audit and roundtrip work.
+scif_working = result.to_scif(profile="spincif_working", cell_mode="g0std_oriented")
+scif_primitive = result.to_scif(profile="legacy", cell_mode="magnetic_primitive")
+```
+
+Current `.scif` generator rules:
+
+- repo-local FINDSPINGROUP metadata is emitted under CIF-legal
+  `_space_group_spin.fsg_*` tags
+- symmetry-operation and transform coefficients keep full precision by default
+- values close to simple fractions or common square-root forms may be written as
+  symbolic expressions such as `1/3`, `2/3`, or `sqrt(6)/3`
+- repo-generated `.scif` files can be parsed back with `find_spin_group(...)`
+  and are regression-tested to preserve the identified `index`
+
+## License
+This project is licensed under the Apache License, Version 2.0.
+See the LICENSE file for details.

findspingroup-0.13.13/pyproject.toml

@@ -0,0 +1,57 @@
+[build-system]
+requires = ["setuptools>=68", "wheel"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "findspingroup"
+description = "Spin space group (SSG) symmetry analysis toolkit for magnetic materials. Automatically identifies and classifies SSGs, generating symmetry operations, spin Wyckoff positions, and spin Brillouin zones. Designed for integration with first-principles and high-throughput computational workflows."
+readme = "README.md"
+license = "Apache-2.0"
+license-files = ["LICENSE"]
+authors = [{ name = "Yutong Yu", email = "karl.yt.yu@gmail.com" }]
+maintainers = [{ name = "Yutong Yu", email = "karl.yt.yu@gmail.com" }]
+requires-python = ">=3.11"
+dependencies = [
+    "numpy>=1.26.0",
+    "scipy>=1.17.0",
+    "seekpath>=2.1.0",
+    "spglib>=2.6.0",
+    "spintensor",
+]
+classifiers = [
+    "Development Status :: 3 - Alpha",
+    "Intended Audience :: Science/Research",
+    "Programming Language :: Python :: 3",
+    "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: 3.12",
+    "Topic :: Scientific/Engineering :: Physics",
+]
+keywords = ["spin space group", "magnetic symmetry", "crystallography", "spglib", "spinCIF"]
+dynamic = ["version"]
+
+[project.optional-dependencies]
+dev = ["pytest>=8.4.2"]
+
+[project.urls]
+Homepage = "https://github.com/LiuQH-lab/FindSpinGroup"
+Repository = "https://github.com/LiuQH-lab/FindSpinGroup"
+Issues = "https://github.com/LiuQH-lab/FindSpinGroup/issues"
+
+[tool.setuptools.dynamic]
+version = {attr = "findspingroup.version.__version__"}
+
+[tool.setuptools.packages.find]
+where = ["src"]
+include = ["findspingroup*"]
+namespaces = false
+
+[tool.setuptools.package-data]
+findspingroup = ["core/identify_index/databases/*.db", "examples/*.mcif"]
+
+[project.scripts]
+fsg = "findspingroup.cli:main"
+fsg-batch = "findspingroup.batch_mcif:main"
+findspin = "findspingroup.cli:main"
+findspin-batch = "findspingroup.batch_mcif:main"
+findspingroup = "findspingroup.cli:main"
+findspingroup-batch = "findspingroup.batch_mcif:main"

findspingroup-0.13.13/setup.cfg

@@ -0,0 +1,4 @@
+[egg_info]
+tag_build = 
+tag_date = 0
+

findspingroup-0.13.13/src/findspingroup/__init__.py

@@ -0,0 +1,4 @@
+from .find_spin_group import find_spin_group, find_spin_group_from_data
+from .examples import example_path
+
+__all__ = ['find_spin_group', 'find_spin_group_from_data', 'example_path']