cifmi 0.1.0__tar.gz

cifmi-0.1.0/.gitignore

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+# Rust build artifacts
+/target
+node/target/
+
+# Python environments, caches and the built extension
+.venv/
+__pycache__/
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+/dist/
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+
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+
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cifmi-0.1.0/CHANGELOG.md

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+# Changelog
+
+## 0.1.0
+
+- First release: a reader of CIF 1.1 and 2.0 files into crystal structures, for Rust, Python and Node.js.

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cifmi-0.1.0/Cargo.toml

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+[package]
+name = "cifmi"
+version = "0.1.0"
+edition = "2021"
+rust-version = "1.88"
+description = "Reads CIF 1.1 and 2.0 files into crystal structures"
+license = "MIT"
+repository = "https://github.com/jcwang587/cifmi"
+readme = "README.md"
+keywords = ["cif", "crystallography", "crystal", "structure", "parser"]
+categories = ["science", "parser-implementations"]
+# The crate carries the Rust sources, the tests and their fixtures. The Node
+# package, the development tooling and the macOS linker wrapper stay in the
+# repository: a crate built from a registry has no tools/ directory for the
+# wrapper that .cargo/config.toml names.
+exclude = ["/.cargo", "/.github", "/.pre-commit-config.yaml", "/CONTRIBUTING.md", "/node", "/tools"]
+
+[lib]
+crate-type = ["rlib", "cdylib"]
+
+[dependencies]
+pyo3 = { version = "0.30", optional = true, features = ["extension-module", "abi3-py310"] }
+rustc-hash = "2.1"
+thiserror = "2.0.18"
+
+[features]
+default = []
+python = ["dep:pyo3"]
+
+# Nothing is stripped, not even the debug information Cargo strips from
+# release builds by default: stripping runs after the linker and can misalign
+# a macOS library again after tools/macos-link has aligned it (see
+# .cargo/config.toml).
+[profile.release]
+lto = true
+codegen-units = 1
+strip = "none"

cifmi-0.1.0/LICENSE

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+MIT License
+
+Copyright (c) 2026 Jiacheng Wang
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

cifmi-0.1.0/PKG-INFO

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+Metadata-Version: 2.4
+Name: cifmi
+Version: 0.1.0
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Rust
+Classifier: Operating System :: OS Independent
+Requires-Dist: pytest>=8 ; extra == 'test'
+Provides-Extra: test
+License-File: LICENSE
+License-File: THIRD_PARTY_NOTICES.md
+Summary: Reads CIF 1.1 and 2.0 files into crystal structures
+Keywords: cif,crystallography,crystal structure,parser,rust
+License-Expression: MIT
+Requires-Python: >=3.10
+Description-Content-Type: text/markdown; charset=UTF-8; variant=GFM
+Project-URL: Repository, https://github.com/jcwang587/cifmi
+
+# cifmi
+
+[![Crates.io](https://img.shields.io/crates/v/cifmi?logo=rust&color=264323)](https://crates.io/crates/cifmi)
+[![PyPI](https://img.shields.io/pypi/v/cifmi?logo=pypi&logoColor=white&color=3775A9)](https://pypi.org/project/cifmi/)
+[![npm](https://img.shields.io/npm/v/cifmi?logo=npm&color=CB3837)](https://www.npmjs.com/package/cifmi)
+
+cifmi reads CIF 1.1 and 2.0 files into crystal structures: the cell, the
+space group, the sites, the symmetry operations and every atom of the unit
+cell. It is written in Rust, with Python and Node.js bindings.
+
+## Quick start
+
+### Python
+
+```python
+import cifmi
+
+structure = cifmi.read_cif("sample.cif")
+for atom in structure.atoms:
+    print(structure.sites[atom.site].label, atom.fractional)
+```
+
+### Rust
+
+```rust
+use cifmi::{read_cif, CifOptions};
+
+fn main() -> Result<(), cifmi::Error> {
+    let structure = read_cif("sample.cif", &CifOptions::default())?;
+    for atom in &structure.atoms {
+        println!("{} {:?}", structure.sites[atom.site].label, atom.position);
+    }
+    Ok(())
+}
+```
+
+### Node.js
+
+```javascript
+const cifmi = require('cifmi')
+
+cifmi.readCifFile('sample.cif').then((structure) => {
+  for (const atom of structure.atoms) {
+    console.log(structure.sites[atom.site].label, atom.fractional)
+  }
+})
+```
+
+Every file is read one way, by crystallographic rules, and a file cifmi
+cannot read is an error with the reason. See the
+[design](https://github.com/jcwang587/cifmi/blob/main/docs/design.md) for
+the rules and the evidence behind them, and
+[CONTRIBUTING.md](https://github.com/jcwang587/cifmi/blob/main/CONTRIBUTING.md)
+for development and releases.
+

cifmi-0.1.0/README.md

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+# cifmi
+
+[![Crates.io](https://img.shields.io/crates/v/cifmi?logo=rust&color=264323)](https://crates.io/crates/cifmi)
+[![PyPI](https://img.shields.io/pypi/v/cifmi?logo=pypi&logoColor=white&color=3775A9)](https://pypi.org/project/cifmi/)
+[![npm](https://img.shields.io/npm/v/cifmi?logo=npm&color=CB3837)](https://www.npmjs.com/package/cifmi)
+
+cifmi reads CIF 1.1 and 2.0 files into crystal structures: the cell, the
+space group, the sites, the symmetry operations and every atom of the unit
+cell. It is written in Rust, with Python and Node.js bindings.
+
+## Quick start
+
+### Python
+
+```python
+import cifmi
+
+structure = cifmi.read_cif("sample.cif")
+for atom in structure.atoms:
+    print(structure.sites[atom.site].label, atom.fractional)
+```
+
+### Rust
+
+```rust
+use cifmi::{read_cif, CifOptions};
+
+fn main() -> Result<(), cifmi::Error> {
+    let structure = read_cif("sample.cif", &CifOptions::default())?;
+    for atom in &structure.atoms {
+        println!("{} {:?}", structure.sites[atom.site].label, atom.position);
+    }
+    Ok(())
+}
+```
+
+### Node.js
+
+```javascript
+const cifmi = require('cifmi')
+
+cifmi.readCifFile('sample.cif').then((structure) => {
+  for (const atom of structure.atoms) {
+    console.log(structure.sites[atom.site].label, atom.fractional)
+  }
+})
+```
+
+Every file is read one way, by crystallographic rules, and a file cifmi
+cannot read is an error with the reason. See the
+[design](https://github.com/jcwang587/cifmi/blob/main/docs/design.md) for
+the rules and the evidence behind them, and
+[CONTRIBUTING.md](https://github.com/jcwang587/cifmi/blob/main/CONTRIBUTING.md)
+for development and releases.

cifmi-0.1.0/THIRD_PARTY_NOTICES.md

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+# Third-party notices
+
+cifmi is licensed under the MIT License (see [LICENSE](LICENSE)). It has no
+runtime dependencies beyond the Rust crates its `Cargo.toml` lists. Two parts
+of the repository come from elsewhere.
+
+## gemmi
+
+`src/spacegroups.rs` is generated by `tools/generate_spacegroups.py` from
+gemmi's table of space-group settings: the number, Hermann-Mauguin symbol,
+Hall symbol and symmetry operations of each of its 564 settings. gemmi
+(<https://github.com/project-gemmi/gemmi>) is licensed under the Mozilla
+Public License 2.0 (<https://www.mozilla.org/MPL/2.0/>). The generator runs
+against an installed gemmi and is not part of the published packages.
+
+The generated table and its generator are available in the
+[cifmi release tags](https://github.com/jcwang587/cifmi/tags). Select the tag
+`v<package version>` and see `src/spacegroups.rs` and
+`tools/generate_spacegroups.py` for the source corresponding to a release.
+
+## Crystallography Open Database
+
+The CIF files under `tests/data/cif/` are entries of the Crystallography Open
+Database (<https://www.crystallography.net/cod/>), which places its data in
+the public domain. Each file keeps its COD number in its name and its
+bibliographic reference in its header; [tests/README.md](tests/README.md)
+says what each one tests.