cristma 0.1.0b1__tar.gz

cristma-0.1.0b1/LICENSE

@@ -0,0 +1,28 @@
+BSD 3-Clause License
+
+Copyright (c) 2026, ABKuznetsov
+
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions are met:
+
+1. Redistributions of source code must retain the above copyright notice,
+   this list of conditions and the following disclaimer.
+
+2. Redistributions in binary form must reproduce the above copyright notice,
+   this list of conditions and the following disclaimer in the documentation
+   and/or other materials provided with the distribution.
+
+3. Neither the name of the copyright holder nor the names of its contributors
+   may be used to endorse or promote products derived from this software
+   without specific prior written permission.
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
+AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
+FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
+DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
+SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
+CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
+OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

cristma-0.1.0b1/MANIFEST.in

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+prune tests
+prune docs
+
+global-exclude __pycache__
+global-exclude *.py[cod]
+global-exclude .DS_Store

cristma-0.1.0b1/PKG-INFO

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+Metadata-Version: 2.4
+Name: cristma
+Version: 0.1.0b1
+Summary: Physics-first crystallography, crystal chemistry, and periodic structure analysis
+License-Expression: BSD-3-Clause
+Project-URL: Repository, https://github.com/ABKuznetsov/CrIStMa
+Project-URL: Issues, https://github.com/ABKuznetsov/CrIStMa/issues
+Classifier: Development Status :: 4 - Beta
+Classifier: Intended Audience :: Science/Research
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Classifier: Topic :: Scientific/Engineering :: Physics
+Requires-Python: >=3.11
+Description-Content-Type: text/markdown
+License-File: LICENSE
+License-File: THIRD_PARTY_NOTICES.md
+Requires-Dist: numpy>=1.26
+Provides-Extra: reference-build
+Requires-Dist: spglib==2.7.0; extra == "reference-build"
+Dynamic: license-file
+
+# CrIStMa
+
+**Crystallographic Infrastructure for Structures and Materials.**
+
+A compact, physics-first Python library for crystallography, crystal chemistry,
+and periodic structure analysis.
+
+[![Python](https://img.shields.io/badge/Python-3.11%2B-1479b8)](https://www.python.org/)
+![Platform](https://img.shields.io/badge/Platform-Windows%20%7C%20macOS%20%7C%20Linux-777777)
+[![License](https://img.shields.io/badge/License-BSD--3--Clause-55a630)](https://github.com/ABKuznetsov/CrIStMa/blob/main/LICENSE)
+[![Status](https://img.shields.io/badge/Status-Beta-e6a700)](https://github.com/ABKuznetsov/CrIStMa/tree/v0.1.0b1)
+
+## Overview
+
+CrIStMa provides a common scientific foundation for programs that work with
+crystal and molecular structures. It reads widely used structural formats,
+maps them into one canonical model, and offers independent tools for symmetry,
+geometry, crystal chemistry, and periodic topology.
+
+The project exists because scientific logic is often coupled to a particular
+file parser, graphical application, or large external framework. That makes
+calculations difficult to reuse, compare, and audit. CrIStMa keeps these layers
+separate: formats end at the I/O boundary, scientific operations receive
+explicit inputs, and results retain diagnostics and provenance.
+
+CrIStMa is not an end-user application and does not prescribe a workflow. It
+is a reusable scientific library for scripts, notebooks, research software,
+desktop applications, and automated data-processing systems.
+
+## What it can do
+
+- read CIF, SHELX RES/INS, VASP, PDB, XYZ, and extXYZ structures through one
+  content-aware API;
+- preserve source documents where supported or write a normalized structure;
+- represent periodic crystals and non-periodic molecules as distinct physical
+  models;
+- expand crystallographic sites using exact symmetry operations;
+- use a bundled catalog of all 530 Hall settings and their Wyckoff positions;
+- build symmetry orbits and assign Wyckoff positions;
+- calculate finite and periodic neighbour graphs and coordination
+  environments;
+- analyze composition, oxidation-state evidence, coordination shells, and
+  coordination polyhedra;
+- assemble structural units and classify periodic blocks as finite units,
+  chains, layers, or frameworks;
+- find translation-aware finite rings in periodic structural
+  representations;
+- report recoverable problems as structured diagnostics instead of hiding
+  assumptions or silently changing the input.
+
+## Scientific model
+
+All supported formats converge on the same native structures:
+
+```text
+CIF / RES / INS / POSCAR / XDATCAR / OUTCAR / vasprun.xml / PDB / XYZ / extXYZ
+                                |
+                                v
+             CrystalStructure | MolecularStructure
+                                |
+                                v
+        symmetry / geometry / chemistry / periodic topology
+```
+
+The canonical structure is the source of truth for calculations. Parsed
+documents remain available for source preservation and provenance, but
+file-specific details do not control downstream scientific semantics.
+
+Calculated objects are immutable results rather than hidden application state.
+The caller decides calculation order, caching, storage, presentation, and user
+interaction.
+
+## Installation
+
+CrIStMa requires Python 3.11 or newer.
+
+After the public beta is published on PyPI:
+
+```bash
+python -m pip install --pre cristma
+```
+
+To install the current source checkout:
+
+```bash
+git clone https://github.com/ABKuznetsov/CrIStMa.git
+cd CrIStMa
+python -m pip install -e .
+```
+
+NumPy is the only runtime dependency. Optional development and reference-data
+dependencies are kept outside the scientific runtime.
+
+## Quick start
+
+```python
+import cristma
+from cristma.geometry import CoordinationAnalyzer, NeighborFinder
+from cristma.symmetry import expand_structure
+
+result = cristma.read("sample.cif")
+
+for diagnostic in result.diagnostics:
+    print(diagnostic.severity.value, diagnostic.code, diagnostic.message)
+
+if not result.ok or not result.structures:
+    raise RuntimeError("The structure could not be read")
+
+crystal = result.structures.primary or result.structures[0]
+view = expand_structure(crystal)
+neighbors = NeighborFinder(cutoff=3.0).find(view)
+coordination = CoordinationAnalyzer().analyze(view, neighbors)
+
+print(crystal.cell.volume)
+print(len(view.atoms), len(neighbors.edges))
+print(len(coordination.environments))
+```
+
+The same entry point reads other supported formats:
+
+```python
+structure = cristma.read("POSCAR").structures[0]
+trajectory = cristma.read("XDATCAR").structures
+model = cristma.read("molecule.pdb").structures[0]
+```
+
+## Native structure I/O
+
+| Format | Reading | Writing | Notes |
+| --- | --- | --- | --- |
+| CIF 1.1 | Yes | Preserve and canonical | Source order, comments, unknown tags, and numeric text can be retained |
+| SHELX RES/INS | Yes | Preserve and canonical | Canonical output requires an explicit wavelength |
+| VASP POSCAR/CONTCAR | Yes | — | Selective Dynamics and reported velocities are retained |
+| VASP XDATCAR | Yes | — | Frames are indexed and loaded lazily |
+| VASP OUTCAR | Structural frames | — | Per-atom forces and units are retained |
+| `vasprun.xml` | Structural frames | — | Trajectory-oriented structural parsing |
+| PDB | Yes | — | Crystal and molecular coordinate models |
+| XYZ/extXYZ | Yes | — | Typed properties and lazy trajectories |
+
+CrIStMa implements these readers natively. Gemmi, pymatgen, PyXtal, CrysPy,
+GSAS-II, SHELX, and graphical frameworks are not required at runtime.
+
+## Design principles
+
+- **Physics before interface.** Scientific meaning is not determined by a GUI
+  or storage format.
+- **One canonical model.** Every reader produces the same structure types for
+  downstream calculations.
+- **Explicit assumptions.** Policies, tolerances, limits, and incomplete
+  searches are visible in inputs and results.
+- **Traceable results.** Symmetry images, reference data, transformations, and
+  diagnostics retain provenance.
+- **Composable tools.** Calculators are independent and do not rely on a
+  hidden current structure or global workflow.
+- **Small runtime.** The core depends only on Python and NumPy.
+
+## Beta status
+
+`0.1.0b1` is the first public beta. The implemented scientific core is covered
+by automated tests and is ready for evaluation and integration. Until the
+first stable release, public APIs may still change when required to correct or
+clarify scientific contracts.
+
+The current beta covers structural I/O, canonical structure models, symmetry,
+periodic geometry, crystal chemistry, structural representations, periodic
+block classification, and ring analysis. It does not yet calculate diffraction
+patterns or perform structure refinement.
+
+## Roadmap
+
+Planned scientific layers are developed as independent milestones:
+
+1. reciprocal metrics, reflection generation, systematic absences, reciprocal
+   symmetry orbits, multiplicity, and Friedel relations;
+2. scattering contexts and structure-factor calculations;
+3. radiation-aware powder lines and physical corrections;
+4. calculated diffraction profiles on explicit grids;
+5. additional structural transforms, hierarchy and topology tools, and
+   refinement built over the same forward calculations.
+
+The roadmap describes direction, not a compatibility or release-date promise.
+CrIStMa will remain independent of any particular consuming application.
+
+## License and reference data
+
+Original CrIStMa code is distributed under the permissive
+[BSD-3-Clause license](https://github.com/ABKuznetsov/CrIStMa/blob/main/LICENSE).
+It may be used in open-source, commercial, and closed-source software subject
+to the license notice requirements.
+
+Bundled reference resources retain their own attribution and provenance:
+
+- space-group and Wyckoff data normalized from pinned spglib 2.7.0 resources
+  under BSD-3-Clause;
+- Cordero covalent radii compiled from QCElemental resources under
+  BSD-3-Clause;
+- Shannon radii compiled from a pinned pymatgen artifact under MIT;
+- selected Crystallography Open Database fixtures under CC0/public-domain
+  terms;
+- curated chemical-reference rules with their scientific literature recorded
+  in the versioned resources.
+
+Versions, commits, hashes, known provenance limitations, and redistribution
+requirements are listed in
+[THIRD_PARTY_NOTICES.md](https://github.com/ABKuznetsov/CrIStMa/blob/main/THIRD_PARTY_NOTICES.md).
+
+## Author
+
+Artem B. Kuznetsov<br>
+[GitHub](https://github.com/ABKuznetsov)

cristma-0.1.0b1/README.md

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+# CrIStMa
+
+**Crystallographic Infrastructure for Structures and Materials.**
+
+A compact, physics-first Python library for crystallography, crystal chemistry,
+and periodic structure analysis.
+
+[![Python](https://img.shields.io/badge/Python-3.11%2B-1479b8)](https://www.python.org/)
+![Platform](https://img.shields.io/badge/Platform-Windows%20%7C%20macOS%20%7C%20Linux-777777)
+[![License](https://img.shields.io/badge/License-BSD--3--Clause-55a630)](https://github.com/ABKuznetsov/CrIStMa/blob/main/LICENSE)
+[![Status](https://img.shields.io/badge/Status-Beta-e6a700)](https://github.com/ABKuznetsov/CrIStMa/tree/v0.1.0b1)
+
+## Overview
+
+CrIStMa provides a common scientific foundation for programs that work with
+crystal and molecular structures. It reads widely used structural formats,
+maps them into one canonical model, and offers independent tools for symmetry,
+geometry, crystal chemistry, and periodic topology.
+
+The project exists because scientific logic is often coupled to a particular
+file parser, graphical application, or large external framework. That makes
+calculations difficult to reuse, compare, and audit. CrIStMa keeps these layers
+separate: formats end at the I/O boundary, scientific operations receive
+explicit inputs, and results retain diagnostics and provenance.
+
+CrIStMa is not an end-user application and does not prescribe a workflow. It
+is a reusable scientific library for scripts, notebooks, research software,
+desktop applications, and automated data-processing systems.
+
+## What it can do
+
+- read CIF, SHELX RES/INS, VASP, PDB, XYZ, and extXYZ structures through one
+  content-aware API;
+- preserve source documents where supported or write a normalized structure;
+- represent periodic crystals and non-periodic molecules as distinct physical
+  models;
+- expand crystallographic sites using exact symmetry operations;
+- use a bundled catalog of all 530 Hall settings and their Wyckoff positions;
+- build symmetry orbits and assign Wyckoff positions;
+- calculate finite and periodic neighbour graphs and coordination
+  environments;
+- analyze composition, oxidation-state evidence, coordination shells, and
+  coordination polyhedra;
+- assemble structural units and classify periodic blocks as finite units,
+  chains, layers, or frameworks;
+- find translation-aware finite rings in periodic structural
+  representations;
+- report recoverable problems as structured diagnostics instead of hiding
+  assumptions or silently changing the input.
+
+## Scientific model
+
+All supported formats converge on the same native structures:
+
+```text
+CIF / RES / INS / POSCAR / XDATCAR / OUTCAR / vasprun.xml / PDB / XYZ / extXYZ
+                                |
+                                v
+             CrystalStructure | MolecularStructure
+                                |
+                                v
+        symmetry / geometry / chemistry / periodic topology
+```
+
+The canonical structure is the source of truth for calculations. Parsed
+documents remain available for source preservation and provenance, but
+file-specific details do not control downstream scientific semantics.
+
+Calculated objects are immutable results rather than hidden application state.
+The caller decides calculation order, caching, storage, presentation, and user
+interaction.
+
+## Installation
+
+CrIStMa requires Python 3.11 or newer.
+
+After the public beta is published on PyPI:
+
+```bash
+python -m pip install --pre cristma
+```
+
+To install the current source checkout:
+
+```bash
+git clone https://github.com/ABKuznetsov/CrIStMa.git
+cd CrIStMa
+python -m pip install -e .
+```
+
+NumPy is the only runtime dependency. Optional development and reference-data
+dependencies are kept outside the scientific runtime.
+
+## Quick start
+
+```python
+import cristma
+from cristma.geometry import CoordinationAnalyzer, NeighborFinder
+from cristma.symmetry import expand_structure
+
+result = cristma.read("sample.cif")
+
+for diagnostic in result.diagnostics:
+    print(diagnostic.severity.value, diagnostic.code, diagnostic.message)
+
+if not result.ok or not result.structures:
+    raise RuntimeError("The structure could not be read")
+
+crystal = result.structures.primary or result.structures[0]
+view = expand_structure(crystal)
+neighbors = NeighborFinder(cutoff=3.0).find(view)
+coordination = CoordinationAnalyzer().analyze(view, neighbors)
+
+print(crystal.cell.volume)
+print(len(view.atoms), len(neighbors.edges))
+print(len(coordination.environments))
+```
+
+The same entry point reads other supported formats:
+
+```python
+structure = cristma.read("POSCAR").structures[0]
+trajectory = cristma.read("XDATCAR").structures
+model = cristma.read("molecule.pdb").structures[0]
+```
+
+## Native structure I/O
+
+| Format | Reading | Writing | Notes |
+| --- | --- | --- | --- |
+| CIF 1.1 | Yes | Preserve and canonical | Source order, comments, unknown tags, and numeric text can be retained |
+| SHELX RES/INS | Yes | Preserve and canonical | Canonical output requires an explicit wavelength |
+| VASP POSCAR/CONTCAR | Yes | — | Selective Dynamics and reported velocities are retained |
+| VASP XDATCAR | Yes | — | Frames are indexed and loaded lazily |
+| VASP OUTCAR | Structural frames | — | Per-atom forces and units are retained |
+| `vasprun.xml` | Structural frames | — | Trajectory-oriented structural parsing |
+| PDB | Yes | — | Crystal and molecular coordinate models |
+| XYZ/extXYZ | Yes | — | Typed properties and lazy trajectories |
+
+CrIStMa implements these readers natively. Gemmi, pymatgen, PyXtal, CrysPy,
+GSAS-II, SHELX, and graphical frameworks are not required at runtime.
+
+## Design principles
+
+- **Physics before interface.** Scientific meaning is not determined by a GUI
+  or storage format.
+- **One canonical model.** Every reader produces the same structure types for
+  downstream calculations.
+- **Explicit assumptions.** Policies, tolerances, limits, and incomplete
+  searches are visible in inputs and results.
+- **Traceable results.** Symmetry images, reference data, transformations, and
+  diagnostics retain provenance.
+- **Composable tools.** Calculators are independent and do not rely on a
+  hidden current structure or global workflow.
+- **Small runtime.** The core depends only on Python and NumPy.
+
+## Beta status
+
+`0.1.0b1` is the first public beta. The implemented scientific core is covered
+by automated tests and is ready for evaluation and integration. Until the
+first stable release, public APIs may still change when required to correct or
+clarify scientific contracts.
+
+The current beta covers structural I/O, canonical structure models, symmetry,
+periodic geometry, crystal chemistry, structural representations, periodic
+block classification, and ring analysis. It does not yet calculate diffraction
+patterns or perform structure refinement.
+
+## Roadmap
+
+Planned scientific layers are developed as independent milestones:
+
+1. reciprocal metrics, reflection generation, systematic absences, reciprocal
+   symmetry orbits, multiplicity, and Friedel relations;
+2. scattering contexts and structure-factor calculations;
+3. radiation-aware powder lines and physical corrections;
+4. calculated diffraction profiles on explicit grids;
+5. additional structural transforms, hierarchy and topology tools, and
+   refinement built over the same forward calculations.
+
+The roadmap describes direction, not a compatibility or release-date promise.
+CrIStMa will remain independent of any particular consuming application.
+
+## License and reference data
+
+Original CrIStMa code is distributed under the permissive
+[BSD-3-Clause license](https://github.com/ABKuznetsov/CrIStMa/blob/main/LICENSE).
+It may be used in open-source, commercial, and closed-source software subject
+to the license notice requirements.
+
+Bundled reference resources retain their own attribution and provenance:
+
+- space-group and Wyckoff data normalized from pinned spglib 2.7.0 resources
+  under BSD-3-Clause;
+- Cordero covalent radii compiled from QCElemental resources under
+  BSD-3-Clause;
+- Shannon radii compiled from a pinned pymatgen artifact under MIT;
+- selected Crystallography Open Database fixtures under CC0/public-domain
+  terms;
+- curated chemical-reference rules with their scientific literature recorded
+  in the versioned resources.
+
+Versions, commits, hashes, known provenance limitations, and redistribution
+requirements are listed in
+[THIRD_PARTY_NOTICES.md](https://github.com/ABKuznetsov/CrIStMa/blob/main/THIRD_PARTY_NOTICES.md).
+
+## Author
+
+Artem B. Kuznetsov<br>
+[GitHub](https://github.com/ABKuznetsov)

cristma-0.1.0b1/THIRD_PARTY_NOTICES.md

@@ -0,0 +1,104 @@
+# Third-party data and notices
+
+CrIStMa is distributed under the BSD-3-Clause license in [`LICENSE`](LICENSE).
+That license covers original CrIStMa code, documentation, and project-authored
+test data. It does not replace the licenses or provenance of bundled
+third-party resources.
+
+CrIStMa has no runtime dependency on the projects named below. Selected source
+data are compiled into versioned local resources so calculations remain
+reproducible. Upstream versions, commits, file hashes, scientific references,
+and license texts are retained with the package.
+
+## Crystallographic catalog
+
+The packaged space-group and Wyckoff catalog is normalized from spglib 2.7.0:
+
+- upstream: [spglib/spglib](https://github.com/spglib/spglib), tag `v2.7.0`;
+- commit: `12355c77fb7c505a55f52cae36341d73b781a065`;
+- source files: `database/spg.csv` and `database/Wyckoff.csv`;
+- license: BSD-3-Clause;
+- generated content: 530 Hall settings covering all 230 three-dimensional
+  space-group types and 3,467 Wyckoff records.
+
+No International Tables pages or Bilbao Crystallographic Server records are
+copied into CrIStMa. Exact hashes and rebuild instructions are recorded in
+[`src/cristma/reference_data/resources/crystallography/SOURCE.md`](src/cristma/reference_data/resources/crystallography/SOURCE.md).
+The upstream license is reproduced in
+[`SPGLIB_LICENSE.txt`](src/cristma/reference_data/resources/crystallography/SPGLIB_LICENSE.txt).
+
+## Cordero covalent radii
+
+`covalent_radii.json` is compiled from a pinned QCElemental artifact:
+
+- upstream: [MolSSI/QCElemental](https://github.com/MolSSI/QCElemental);
+- commit: `c4eb31cff9c7041f4767804a0076e35343df8177`;
+- source path: `qcelemental/data/alvarez_2008_covalent_radii.py`;
+- source license: BSD-3-Clause;
+- source SHA-256:
+  `9ac22bedfc04ead3567ebf0484fe09583e959d679aec99b69a0aef13388cb63e`.
+
+Scientific reference: B. Cordero et al., “Covalent radii revisited”,
+*Dalton Transactions* (2008), 2832–2838,
+[doi:10.1039/B801115J](https://doi.org/10.1039/B801115J).
+
+The complete provenance and selection policy are documented in
+[`COVALENT_RADII_SOURCE.md`](src/cristma/reference_data/resources/COVALENT_RADII_SOURCE.md).
+The upstream license is reproduced in
+[`QCELEMENTAL_LICENSE.txt`](src/cristma/reference_data/resources/QCELEMENTAL_LICENSE.txt).
+
+## Shannon ionic and crystal radii
+
+`shannon_radii.json` is compiled from a pinned pymatgen artifact:
+
+- upstream: [materialsproject/pymatgen](https://github.com/materialsproject/pymatgen);
+- commit: `0428f232a569ffe6b16fa030d38ea35a56d70fd6`;
+- source path: `dev_scripts/periodic_table_resources/Shannon_Radii.csv`;
+- source license: MIT;
+- source SHA-256:
+  `d71d42ef465b7ab48bc9fec7e60c7b2fe500b5787b107d1c813410eb3581b52e`.
+
+Scientific reference: R. D. Shannon, “Revised effective ionic radii and
+systematic studies of interatomic distances in halides and chalcogenides”,
+*Acta Crystallographica A* **32** (1976), 751–767,
+[doi:10.1107/S0567739476001551](https://doi.org/10.1107/S0567739476001551).
+
+The pinned pymatgen generator states that the earlier provenance of its CSV is
+unknown. CrIStMa therefore attributes the numerical artifact to the exact
+pymatgen commit and cites the Shannon paper as its scientific reference; it
+does not claim a stronger undocumented lineage. See
+[`SHANNON_SOURCE.md`](src/cristma/reference_data/resources/SHANNON_SOURCE.md)
+and the reproduced [`PYMATGEN_LICENSE.txt`](src/cristma/reference_data/resources/PYMATGEN_LICENSE.txt).
+
+## Curated chemical reference knowledge
+
+`chemical_reference_v3.json` and `chemical_reference_v3_1.json` are original
+CrIStMa compilations of machine-readable classification rules. Their embedded
+`sources` sections cite 22 books, papers, reviews, and nomenclature references
+that support the scientific concepts. CrIStMa does not reproduce the source
+publications or copy their prose or tables. The JSON records the project's
+curated interpretation and links each rule to its supporting bibliography.
+
+## Crystallographic Open Database fixtures
+
+Selected CIF files used only as tests come from the Crystallography Open
+Database, whose data are dedicated to the public domain under CC0. Each file
+retains publication metadata, source identity, and a recorded SHA-256 digest.
+The fixture inventory is in
+[`tests/fixtures/crystal_chemistry/PROVENANCE.md`](tests/fixtures/crystal_chemistry/PROVENANCE.md).
+
+## Project-authored format fixtures
+
+Small VASP, XYZ/extXYZ, PDB, and analytic crystallographic fixtures are
+hand-authored or hand-reduced test inputs. They exercise public file-format
+grammars and are not copied calculation outputs, pseudopotentials, or upstream
+scientific datasets. Their provenance is documented beside the corresponding
+fixtures where applicable.
+
+## Downstream redistribution
+
+Commercial and closed-source software may use CrIStMa under BSD-3-Clause.
+Distributors must retain the CrIStMa license and the applicable notices and
+license texts for bundled third-party resources. Materials with incompatible,
+copyleft, non-commercial, or unclear redistribution terms must not be added to
+CrIStMa without a separate compatibility review.

cristma-0.1.0b1/pyproject.toml

@@ -0,0 +1,45 @@
+[build-system]
+requires = ["setuptools>=77.0.3"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "cristma"
+version = "0.1.0b1"
+description = "Physics-first crystallography, crystal chemistry, and periodic structure analysis"
+readme = "README.md"
+license = "BSD-3-Clause"
+license-files = ["LICENSE", "THIRD_PARTY_NOTICES.md"]
+requires-python = ">=3.11"
+classifiers = [
+    "Development Status :: 4 - Beta",
+    "Intended Audience :: Science/Research",
+    "Programming Language :: Python :: 3",
+    "Programming Language :: Python :: 3.11",
+    "Topic :: Scientific/Engineering :: Chemistry",
+    "Topic :: Scientific/Engineering :: Physics",
+]
+dependencies = [
+    "numpy>=1.26",
+]
+
+[project.urls]
+Repository = "https://github.com/ABKuznetsov/CrIStMa"
+Issues = "https://github.com/ABKuznetsov/CrIStMa/issues"
+
+[project.optional-dependencies]
+reference-build = [
+    "spglib==2.7.0",
+]
+
+[tool.setuptools.packages.find]
+where = ["src"]
+
+[tool.setuptools.package-data]
+cristma = [
+    "reference_data/resources/*.json",
+    "reference_data/resources/*.md",
+    "reference_data/resources/*.txt",
+    "reference_data/resources/crystallography/*.json",
+    "reference_data/resources/crystallography/*.md",
+    "reference_data/resources/crystallography/*.txt",
+]

cristma-0.1.0b1/setup.cfg

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