molcryst 0.0.1__tar.gz

molcryst-0.0.1/.gitignore

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+# Byte-compiled / optimized / DLL files
+__pycache__/
+*.py[cod]
+*$py.class
+
+# C extensions
+*.so
+
+# Distribution / packaging
+.Python
+build/
+develop-eggs/
+dist/
+downloads/
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+lib/
+lib64/
+parts/
+sdist/
+var/
+wheels/
+share/python-wheels/
+*.egg-info/
+.installed.cfg
+*.egg
+MANIFEST
+
+# PyInstaller
+#  Usually these files are written by a python script from a template
+#  before PyInstaller builds the exe, so as to inject date/other infos into it.
+*.manifest
+*.spec
+
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+pip-delete-this-directory.txt
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+htmlcov/
+.tox/
+.nox/
+.coverage
+.coverage.*
+.cache
+nosetests.xml
+coverage.xml
+*.cover
+*.py,cover
+.hypothesis/
+.pytest_cache/
+cover/
+
+# Translations
+*.mo
+*.pot
+
+# Django stuff:
+*.log
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+#   https://python-poetry.org/docs/basic-usage/#commit-your-poetrylock-file-to-version-control
+#poetry.lock
+
+# pdm
+#   Similar to Pipfile.lock, it is generally recommended to include pdm.lock in version control.
+#pdm.lock
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+#   https://pdm.fming.dev/latest/usage/project/#working-with-version-control
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+#.idea/

molcryst-0.0.1/ARCHITECTURE.md

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+# Architecture (initial)
+
+This is an initial, v0.1-aligned package layout. The goal is to keep the public
+API small and stable while allowing internal refactors during 0.0.x.
+
+Proposed layout (to be finalized before heavy implementation):
+
+- `molcryst.types`
+  - Small scalar/value types (FracQ, SymOp, SymTag, Cell, etc.)
+- `molcryst.records`
+  - Raw imported records (atoms, bonds, etc.) and parsing reports
+- `molcryst.entities`
+  - Canonical reference-cell entities and canonicalization policies
+- `molcryst.instances`
+  - Lightweight wrappers providing (entity, symtag) views
+- `molcryst.symmetry`
+  - SymOp parsing, dedup policies, SymmetryIndex (image table)
+- `molcryst.graph`
+  - Derived graphs, orbit/unique-edge policies, pbcgraph interop boundary
+- `molcryst.bonds`
+  - Bond reconstruction helpers and chemistry/radii data
+- `molcryst.render`
+  - Label rendering and user-facing display helpers (view layer)
+
+For 0.0.1 we only ship packaging + docs + planning artifacts.

molcryst-0.0.1/CHANGELOG.md

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+# Changelog
+
+All notable changes to this project will be documented in this file.
+
+The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.
+
+## 0.0.1 - 01-February-2026
+
+- Initial repository scaffold (src-layout packaging, project metadata, and version-from-code).
+- Documentation skeleton (MkDocs config with placeholders for API and developer docs).
+- Testing template (pytest baseline) and CI workflows for linting, tests, and docs builds.
+- Optional GitHub Pages deployment workflow (deploy gated by DOCS_DEPLOY repository variable).
+- Added initial project notices and development planning documents.