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prehnerprehner
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Remove ndarray-linalg from dependencies (#6)
* Remove ndarray-linalg from dependencies * update Cargo.toml * updates for release
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‎.github/workflows/release.yml‎

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name: Release
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on:
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push:
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tags: ["v*"]
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jobs:
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release-crates-io:
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name: Release crates.io
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v2
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- uses: actions-rs/toolchain@v1
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with:
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profile: minimal
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toolchain: stable
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override: true
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- uses: actions-rs/cargo@v1
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with:
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command: login
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args: ${{ secrets.CRATES_IO_TOKEN }}
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- uses: actions-rs/cargo@v1
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with:
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command: publish

‎.github/workflows/test.yml‎

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steps:
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- uses: actions/checkout@v2
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- name: Install openBLAS
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run: sudo apt-get install -y libopenblas-dev
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- name: Build
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run: cargo build --release
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- name: Run tests
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run: cargo test --release --features="openblas-system"
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run: cargo test --release

‎.github/workflows/wheels.yml‎

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maturin-version: latest
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manylinux: auto
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command: build
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args: --release --out dist --no-sdist --cargo-extra-args="--features python --features openblas-static"
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args: --release --out dist --no-sdist -m build_wheel/Cargo.toml
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- name: Upload wheels
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uses: actions/upload-artifact@v2
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with:
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name: dist
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path: dist
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macos:
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runs-on: macos-latest
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steps:
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- uses: actions/checkout@v2
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- uses: actions/setup-python@v2
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with:
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python-version: 3.9
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architecture: x64
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- name: Install Rust toolchain
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uses: actions-rs/toolchain@v1
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with:
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toolchain: stable
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profile: minimal
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default: true
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- name: Build wheels - x86_64
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uses: messense/maturin-action@main
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with:
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target: x86_64
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args: --release --out dist --no-sdist -m build_wheel/Cargo.toml
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- name: Build wheels - universal2
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uses: messense/maturin-action@main
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with:
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args: --release --universal2 --out dist --no-sdist -m build_wheel/Cargo.toml
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- name: Upload wheels
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uses: actions/upload-artifact@v2
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with:
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name: dist
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path: dist
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windows:
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runs-on: windows-latest
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strategy:
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matrix:
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target: [x64, x86]
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steps:
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- uses: actions/checkout@v2
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- uses: actions/setup-python@v2
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with:
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python-version: 3.9
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architecture: ${{ matrix.target }}
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- name: Install Rust toolchain
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uses: actions-rs/toolchain@v1
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with:
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toolchain: stable
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profile: minimal
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default: true
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- name: Build wheels
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uses: messense/maturin-action@main
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with:
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target: ${{ matrix.target }}
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args: --release --out dist --no-sdist -m build_wheel/Cargo.toml
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- name: Upload wheels
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uses: actions/upload-artifact@v2
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with:
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name: dist
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path: dist

‎CHANGELOG.md‎

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# Changelog
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All notable changes to this project will be documented in this file.
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The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
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and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
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## [Unreleased]
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## [0.1.0] - 2021-12-22
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### Added
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- Initial release

‎Cargo.toml‎

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[package]
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name = "feos-dft"
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version = "0.1.0"
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authors = ["Philipp Rehner <rehner@itt.uni-stuttgart.de>"]
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authors = ["Philipp Rehner <prehner@ethz.ch>"]
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edition = "2018"
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license = "MIT OR Apache-2.0"
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description = "Generic classical DFT implementations for the `feos` project."
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homepage = "https://github.com/feos-org"
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readme = "README.md"
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repository = "https://github.com/feos-org/feos-dft"
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keywords = ["physics", "thermodynamics", "interfaces", "adsorption"]
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categories = ["science"]
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exclude = ["/.github/*", "*.ipynb"]
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[lib]
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name = "feos_dft"
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crate-type = ["rlib", "cdylib"]
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[package.metadata.docs.rs]
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rustdoc-args = [ "--html-in-header", "./docs-header.html" ]
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[dependencies]
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quantity = "0.3"
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quantity = { version = "0.4", features = ["linalg"] }
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feos-core = "0.1"
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num-dual = "0.3"
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num-dual = "0.4"
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ndarray = { version = "0.15", features = ["serde", "rayon"] }
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ndarray-linalg = "0.14"
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ndarray-stats = "0.5"
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rustdct = "0.6"
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rustfft = "6.0"
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log = "0.4"
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special-fun = "0.2"
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ang = "0.5"
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num-traits = "0.2"
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numpy = { version = "0.14", optional = true }
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libc = "0.2"
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gauss-quad = "0.1"
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petgraph = "0.6"
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[dependencies.pyo3]
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version = "0.14"
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features = ["extension-module", "abi3", "abi3-py36"]
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optional = true
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numpy = { version = "0.15", optional = true }
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pyo3 = { version = "0.15", optional = true }
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[features]
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default = []
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python = ["pyo3", "numpy", "feos-core/python"]
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openblas-system = ["feos-core/openblas-system"]
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openblas-static = ["feos-core/openblas-static"]
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intel-mkl-system = ["feos-core/intel-mkl-system"]
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intel-mkl-static = ["feos-core/intel-mkl-static"]
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netlib-system = ["feos-core/netlib-system"]
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netlib-static = ["feos-core/netlib-static"]
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python = ["pyo3", "numpy", "feos-core/python"]

‎README.md‎

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# FeOs-DFT
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[![crate](https://img.shields.io/crates/v/feos-dft.svg)](https://crates.io/crates/feos-dft)
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[![documentation](https://docs.rs/feos-dft/badge.svg)](https://docs.rs/feos-dft)
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[![minimum rustc 1.51](https://img.shields.io/badge/rustc-1.51+-red.svg)](https://rust-lang.github.io/rfcs/2495-min-rust-version.html)
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Generic classical DFT implementations for the `feos` project.
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## Installation
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Add this to your `Cargo.toml`
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```toml
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[dependencies]
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feos-dft = "0.1"
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```
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## Test building python wheel
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From within a Python virtual environment with `maturin` installed, type
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```
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maturin build --release --out dist --no-sdist -m build_wheel/Cargo.toml
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```

‎build_wheel/Cargo.toml‎

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[package]
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name = "feos_dft"
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version = "0.1.0"
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authors = ["Philipp Rehner <prehner@ethz.ch"]
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edition = "2018"
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[lib]
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crate-type = ["cdylib"]
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[dependencies]
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feos-dft = { path = "..", features = ["python"] }
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pyo3 = { version = "0.15", features = ["extension-module", "abi3", "abi3-py36"] }
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‎build_wheel/src/lib.rs‎

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use feos_dft::python::feos_dft;
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use pyo3::prelude::*;
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#[pymodule]
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pub fn build_wheel(py: Python<'_>, m: &PyModule) -> PyResult<()> {
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feos_dft(py, m)
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}

‎examples/FundamentalMeasureTheory.ipynb‎

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"name": "stdout",
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"output_type": "stream",
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"text": [
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"CPU times: user 8.56 s, sys: 4.3 s, total: 12.9 s\n",
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"Wall time: 7.2 s\n"
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"CPU times: user 5.22 s, sys: 0 ns, total: 5.22 s\n",
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"Wall time: 5.22 s\n"
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]
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},
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{
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"data": {
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"text/plain": [
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"<matplotlib.legend.Legend at 0x7fd0ebb7ff40>"
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"<matplotlib.legend.Legend at 0x7f53cf1c8a30>"
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]
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},
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"execution_count": 3,
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],
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"metadata": {
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"kernelspec": {
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"display_name": "feos-dft",
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"display_name": "feos",
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"language": "python",
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"name": "feos-dft"
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"name": "feos"
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},
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"language_info": {
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"codemirror_mode": {

‎src/convolver/transform.rs‎

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use num_dual::*;
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use rustdct::{DctNum, DctPlanner, TransformType2And3};
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use rustfft::{num_complex::Complex, Fft, FftPlanner};
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use special_fun::FloatSpecial;
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use std::f64::consts::PI;
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use std::ops::{DivAssign, SubAssign};
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use std::rc::Rc;
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let mut j = Array1::from_shape_fn(2 * points, |i| {
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Complex::from(T::from(
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(gamma * x0 * (alpha * ((i + 1) as f64 - points as f64)).exp()).besselj(1.0)
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(gamma * x0 * (alpha * ((i + 1) as f64 - points as f64)).exp()).bessel_j1()
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/ ((2 * points) as f64),
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))
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});
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ifft.process(j.as_slice_mut().unwrap());
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let mut jv = Array1::from_shape_fn(2 * points, |i| {
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Complex::from(T::from(
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(gamma * x0 * (alpha * ((i + 1) as f64 - points as f64)).exp()).besselj(2.0)
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(gamma * x0 * (alpha * ((i + 1) as f64 - points as f64)).exp()).bessel_j2()
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/ ((2 * points) as f64),
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))
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});

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