rust-simulation-tools 0.1.0__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- rust_simulation_tools-0.1.0/.github/workflows/build.yml +167 -0
- rust_simulation_tools-0.1.0/.gitignore +1 -0
- rust_simulation_tools-0.1.0/Cargo.lock +471 -0
- rust_simulation_tools-0.1.0/Cargo.toml +20 -0
- rust_simulation_tools-0.1.0/PKG-INFO +8 -0
- rust_simulation_tools-0.1.0/README.md +62 -0
- rust_simulation_tools-0.1.0/data/aligned.dcd +0 -0
- rust_simulation_tools-0.1.0/data/topology.pdb +24423 -0
- rust_simulation_tools-0.1.0/data/trajectory.dcd +0 -0
- rust_simulation_tools-0.1.0/examples/usage.py +71 -0
- rust_simulation_tools-0.1.0/pyproject.toml +47 -0
- rust_simulation_tools-0.1.0/src/lib.rs +194 -0
- rust_simulation_tools-0.1.0/src/main.rs +3 -0
- rust_simulation_tools-0.1.0/tests/.coverage +0 -0
- rust_simulation_tools-0.1.0/tests/test_kabsch.py +197 -0
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name: CI/CD
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on:
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push:
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branches: [ main, develop ]
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tags:
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branches: [ main, develop ]
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jobs:
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test:
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name: Test on ${{ matrix.os }}
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runs-on: ${{ matrix.os }}
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strategy:
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os: [ubuntu-latest, macos-latest, windows-latest]
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python-version: ['3.9', '3.10', '3.11', '3.12']
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steps:
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python-version: ${{ matrix.python-version }}
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uses: dtolnay/rust-toolchain@stable
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path: |
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target
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key: ${{ runner.os }}-cargo-${{ hashFiles('**/Cargo.lock') }}
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- name: Install Python dependencies
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run: |
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python -m pip install --upgrade pip
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pip install maturin pytest pytest-cov numpy coverage
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run: maturin build --release --out dist
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- name: Install package
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run: pip install --no-index --find-links dist rust_simulation_tools
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- name: Run tests with coverage
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run: |
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pytest tests/ -v --cov=rust_simulation_tools --cov-report=xml --cov-report=term
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lint:
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name: Lint and format checks
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uses: dtolnay/rust-toolchain@stable
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with:
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components: rustfmt, clippy
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run: cargo fmt -- --check
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run: cargo clippy -- -D warnings
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run: black --check tests/ examples/
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continue-on-error: true
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run: flake8 tests/ examples/ --max-line-length=100
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continue-on-error: true
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uses: dtolnay/rust-toolchain@stable
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args: --release --out dist --interpreter 3.9 3.10 3.11 3.12
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release:
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name: Release to PyPI
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runs-on: ubuntu-latest
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if: startsWith(github.ref, 'refs/tags/v')
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path: dist
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find dist -name '*.whl' -exec cp {} final_dist/ \;
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command: upload
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args: --skip-existing final_dist/*
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/target
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# It is not intended for manual editing.
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[[package]]
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name = "windows_i686_gnullvm"
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version = "0.52.6"
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source = "registry+https://github.com/rust-lang/crates.io-index"
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checksum = "0eee52d38c090b3caa76c563b86c3a4bd71ef1a819287c19d586d7334ae8ed66"
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+
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[[package]]
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name = "windows_i686_msvc"
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version = "0.52.6"
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source = "registry+https://github.com/rust-lang/crates.io-index"
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checksum = "240948bc05c5e7c6dabba28bf89d89ffce3e303022809e73deaefe4f6ec56c66"
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+
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[[package]]
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name = "windows_x86_64_gnu"
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version = "0.52.6"
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+
source = "registry+https://github.com/rust-lang/crates.io-index"
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checksum = "147a5c80aabfbf0c7d901cb5895d1de30ef2907eb21fbbab29ca94c5b08b1a78"
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[[package]]
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name = "windows_x86_64_gnullvm"
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version = "0.52.6"
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source = "registry+https://github.com/rust-lang/crates.io-index"
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checksum = "24d5b23dc417412679681396f2b49f3de8c1473deb516bd34410872eff51ed0d"
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[[package]]
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name = "windows_x86_64_msvc"
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version = "0.52.6"
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source = "registry+https://github.com/rust-lang/crates.io-index"
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checksum = "589f6da84c646204747d1270a2a5661ea66ed1cced2631d546fdfb155959f9ec"
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@@ -0,0 +1,20 @@
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1
|
+
[package]
|
|
2
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+
name = "rust-simulation-tools"
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3
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+
version = "0.1.0"
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edition = "2021"
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readme = "README.md"
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[lib]
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name = "kabsch_align_rs"
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9
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crate-type = ["cdylib"]
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[dependencies]
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pyo3 = { version = "0.20", features = ["extension-module"] }
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+
numpy = "0.20"
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14
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ndarray = "0.15"
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nalgebra = "0.32"
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+
[profile.release]
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+
opt-level = 3
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+
lto = true
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20
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+
codegen-units = 1
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|
@@ -0,0 +1,8 @@
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1
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+
Metadata-Version: 2.4
|
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2
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+
Name: rust_simulation_tools
|
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3
|
+
Version: 0.1.0
|
|
4
|
+
Classifier: Programming Language :: Rust
|
|
5
|
+
Classifier: Programming Language :: Python :: Implementation :: CPython
|
|
6
|
+
Requires-Dist: numpy>=1.20
|
|
7
|
+
Summary: Fast algorithms for MD trajectories
|
|
8
|
+
Requires-Python: >=3.8
|