feos-org · prehner · Dec 22, 2021 · Dec 16, 2021 · Dec 20, 2021 · Dec 22, 2021
diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml
@@ -0,0 +1,24 @@
+name: Release
+
+on:
+  push:
+    tags: ["v*"]
+
+jobs:
+  release-crates-io:
+    name: Release crates.io
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v2
+      - uses: actions-rs/toolchain@v1
+        with:
+          profile: minimal
+          toolchain: stable
+          override: true
+      - uses: actions-rs/cargo@v1
+        with:
+          command: login
+          args: ${{ secrets.CRATES_IO_TOKEN }}
+      - uses: actions-rs/cargo@v1
+        with:
+          command: publish
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
@@ -15,9 +15,7 @@ jobs:
 
     steps:
       - uses: actions/checkout@v2
-      - name: Install openBLAS
-        run: sudo apt-get install -y libopenblas-dev
       - name: Build
         run: cargo build --release
       - name: Run tests
-        run: cargo test --release --features="openblas-system"
+        run: cargo test --release
diff --git a/.github/workflows/wheels.yml b/.github/workflows/wheels.yml
@@ -18,9 +18,64 @@ jobs:
           maturin-version: latest
           manylinux: auto
           command: build
-          args: --release --out dist --no-sdist --cargo-extra-args="--features python --features openblas-static"
+          args: --release --out dist --no-sdist -m build_wheel/Cargo.toml
       - name: Upload wheels
         uses: actions/upload-artifact@v2
         with:
           name: dist
           path: dist
+  macos:
+    runs-on: macos-latest
+    steps:
+      - uses: actions/checkout@v2
+      - uses: actions/setup-python@v2
+        with:
+          python-version: 3.9
+          architecture: x64
+      - name: Install Rust toolchain
+        uses: actions-rs/toolchain@v1
+        with:
+          toolchain: stable
+          profile: minimal
+          default: true
+      - name: Build wheels - x86_64
+        uses: messense/maturin-action@main
+        with:
+          target: x86_64
+          args: --release --out dist --no-sdist -m build_wheel/Cargo.toml
+      - name: Build wheels - universal2
+        uses: messense/maturin-action@main
+        with:
+          args: --release --universal2 --out dist --no-sdist -m build_wheel/Cargo.toml
+      - name: Upload wheels
+        uses: actions/upload-artifact@v2
+        with:
+          name: dist
+          path: dist
+  windows:
+    runs-on: windows-latest
+    strategy:
+      matrix:
+        target: [x64, x86]
+    steps:
+      - uses: actions/checkout@v2
+      - uses: actions/setup-python@v2
+        with:
+          python-version: 3.9
+          architecture: ${{ matrix.target }}
+      - name: Install Rust toolchain
+        uses: actions-rs/toolchain@v1
+        with:
+          toolchain: stable
+          profile: minimal
+          default: true
+      - name: Build wheels
+        uses: messense/maturin-action@main
+        with:
+          target: ${{ matrix.target }}
+          args: --release --out dist --no-sdist -m build_wheel/Cargo.toml
+      - name: Upload wheels
+        uses: actions/upload-artifact@v2
+        with:
+          name: dist
+          path: dist
diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -0,0 +1,11 @@
+# Changelog
+All notable changes to this project will be documented in this file.
+
+The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
+and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
+
+## [Unreleased]
+
+## [0.1.0] - 2021-12-22
+### Added
+- Initial release
diff --git a/Cargo.toml b/Cargo.toml
@@ -1,42 +1,37 @@
 [package]
 name = "feos-dft"
 version = "0.1.0"
-authors = ["Philipp Rehner <rehner@itt.uni-stuttgart.de>"]
+authors = ["Philipp Rehner <prehner@ethz.ch>"]
 edition = "2018"
+license = "MIT OR Apache-2.0"
+description = "Generic classical DFT implementations for the `feos` project."
+homepage = "https://github.com/feos-org"
+readme = "README.md"
+repository = "https://github.com/feos-org/feos-dft"
+keywords = ["physics", "thermodynamics", "interfaces", "adsorption"]
+categories = ["science"]
+exclude = ["/.github/*", "*.ipynb"]
 
-[lib]
-name = "feos_dft"
-crate-type = ["rlib", "cdylib"]
+[package.metadata.docs.rs]
+rustdoc-args = [ "--html-in-header", "./docs-header.html" ]
 
 [dependencies]
-quantity = "0.3"
+quantity = { version = "0.4", features = ["linalg"] }
 feos-core = "0.1"
-num-dual = "0.3"
+num-dual = "0.4"
 ndarray = { version = "0.15", features = ["serde", "rayon"] }
-ndarray-linalg = "0.14"
 ndarray-stats = "0.5"
 rustdct = "0.6"
 rustfft = "6.0"
 log = "0.4"
-special-fun = "0.2"
 ang = "0.5"
 num-traits = "0.2"
-numpy = { version = "0.14", optional = true }
 libc = "0.2"
 gauss-quad = "0.1"
 petgraph = "0.6"
-
-[dependencies.pyo3]
-version = "0.14"
-features = ["extension-module", "abi3", "abi3-py36"]
-optional = true
+numpy = { version = "0.15", optional = true }
+pyo3 = { version = "0.15", optional = true }
 
 [features]
 default = []
-python = ["pyo3", "numpy", "feos-core/python"]
-openblas-system = ["feos-core/openblas-system"]
-openblas-static = ["feos-core/openblas-static"]
-intel-mkl-system = ["feos-core/intel-mkl-system"]
-intel-mkl-static = ["feos-core/intel-mkl-static"]
-netlib-system = ["feos-core/netlib-system"]
-netlib-static = ["feos-core/netlib-static"]
+python = ["pyo3", "numpy", "feos-core/python"]
diff --git a/README.md b/README.md
@@ -1 +1,24 @@
 # FeOs-DFT
+
+[![crate](https://img.shields.io/crates/v/feos-dft.svg)](https://crates.io/crates/feos-dft)
+[![documentation](https://docs.rs/feos-dft/badge.svg)](https://docs.rs/feos-dft)
+[![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)
+
+Generic classical DFT implementations for the `feos` project.
+
+## Installation
+
+Add this to your `Cargo.toml`
+
+```toml
+[dependencies]
+feos-dft = "0.1"
+```
+
+## Test building python wheel
+
+From within a Python virtual environment with `maturin` installed, type
+
+```
+maturin build --release --out dist --no-sdist -m build_wheel/Cargo.toml
+```
diff --git a/build_wheel/Cargo.toml b/build_wheel/Cargo.toml
@@ -0,0 +1,13 @@
+[package]
+name = "feos_dft"
+version = "0.1.0"
+authors = ["Philipp Rehner <prehner@ethz.ch"]
+edition = "2018"
+
+[lib]
+crate-type = ["cdylib"]
+
+[dependencies]
+feos-dft = { path = "..", features = ["python"] }
+pyo3 = { version = "0.15", features = ["extension-module", "abi3", "abi3-py36"] }
+
diff --git a/build_wheel/src/lib.rs b/build_wheel/src/lib.rs
@@ -0,0 +1,7 @@
+use feos_dft::python::feos_dft;
+use pyo3::prelude::*;
+
+#[pymodule]
+pub fn build_wheel(py: Python<'_>, m: &PyModule) -> PyResult<()> {
+    feos_dft(py, m)
+}
diff --git a/examples/FundamentalMeasureTheory.ipynb b/examples/FundamentalMeasureTheory.ipynb
@@ -39,14 +39,14 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "CPU times: user 8.56 s, sys: 4.3 s, total: 12.9 s\n",
-      "Wall time: 7.2 s\n"
+      "CPU times: user 5.22 s, sys: 0 ns, total: 5.22 s\n",
+      "Wall time: 5.22 s\n"
      ]
     },
     {
      "data": {
       "text/plain": [
-       "<matplotlib.legend.Legend at 0x7fd0ebb7ff40>"
+       "<matplotlib.legend.Legend at 0x7f53cf1c8a30>"
       ]
      },
      "execution_count": 3,
@@ -180,9 +180,9 @@
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "feos-dft",
+   "display_name": "feos",
    "language": "python",
-   "name": "feos-dft"
+   "name": "feos"
   },
   "language_info": {
    "codemirror_mode": {

diff --git a/src/convolver/transform.rs b/src/convolver/transform.rs
@@ -4,7 +4,6 @@ use ndarray::*;
 use num_dual::*;
 use rustdct::{DctNum, DctPlanner, TransformType2And3};
 use rustfft::{num_complex::Complex, Fft, FftPlanner};
-use special_fun::FloatSpecial;
 use std::f64::consts::PI;
 use std::ops::{DivAssign, SubAssign};
 use std::rc::Rc;
@@ -250,14 +249,14 @@ impl<T: DualNum<f64> + DctNum + ScalarOperand> PolarTransform<T> {
 
         let mut j = Array1::from_shape_fn(2 * points, |i| {
             Complex::from(T::from(
-                (gamma * x0 * (alpha * ((i + 1) as f64 - points as f64)).exp()).besselj(1.0)
+                (gamma * x0 * (alpha * ((i + 1) as f64 - points as f64)).exp()).bessel_j1()
                     / ((2 * points) as f64),
             ))
         });
         ifft.process(j.as_slice_mut().unwrap());
         let mut jv = Array1::from_shape_fn(2 * points, |i| {
             Complex::from(T::from(
-                (gamma * x0 * (alpha * ((i + 1) as f64 - points as f64)).exp()).besselj(2.0)
+                (gamma * x0 * (alpha * ((i + 1) as f64 - points as f64)).exp()).bessel_j2()
                     / ((2 * points) as f64),
             ))
         });

diff --git a/src/solver.rs b/src/solver.rs
@@ -1,6 +1,6 @@
 use feos_core::{EosError, EosResult};
 use ndarray::prelude::*;
-use ndarray_linalg::{Norm, SolveH};
+use num_dual::linalg::{norm, LU};
 use std::collections::VecDeque;
 use std::fmt;
 
@@ -190,7 +190,7 @@ impl SolverParameter {
             }
 
             // check for convergence
-            let res = resm.norm() / (resm.len() as f64).sqrt();
+            let res = norm(&resm) / (resm.len() as f64).sqrt();
             if output {
                 println!(
                     "Picard iteration {:3} | {:>4} | {:.6e} | {}",
@@ -257,7 +257,8 @@ impl SolverParameter {
             });
             alpha = Array::zeros(m + 1);
             alpha[m] = 1.0;
-            r.solveh_inplace(&mut alpha)?;
+            alpha = LU::new(r)?.solve(&alpha);
+            // r.solveh_inplace(&mut alpha)?;
 
             // update solution
             x.fill(0.0);
@@ -272,7 +273,7 @@ impl SolverParameter {
 
             // check for convergence
             let resv = &resm[m - 1];
-            let res = resv.norm() / (resv.len() as f64).sqrt();
+            let res = norm(resv) / (resv.len() as f64).sqrt();
             if output {
                 println!(
                     "Anderson mixing {:3}  | {:>4} | {:.6e} ",