add cubic, user_defined and fmt to feos

prehner · prehner · commit 7130e78e54b3 · 2021-11-05T13:34:36.000+01:00
diff --git a/Cargo.toml b/Cargo.toml
@@ -1,8 +1,17 @@
 [package]
 name = "feos"
 version = "0.1.0"
+authors = ["Gernot Bauer <bauer@itt.uni-stuttgart.de>", "Philipp Rehner <rehner@itt.uni-stuttgart.de>"]
 edition = "2018"
 
-# See more keys and their definitions at https://doc.rust-lang.org/cargo/reference/manifest.html
+[lib]
+crate-type = ["cdylib"]
 
 [dependencies]
+quantity = "0.3"
+feos-core = { git = "https://github.com/feos-org/feos-core", branch = "main" }
+feos-dft = { git = "https://github.com/feos-org/feos-dft", branch = "main", features = ["python", "openblas-system"] }
+
+[dependencies.pyo3]
+version = "0.14"
+features = ["extension-module", "abi3", "abi3-py36"]
diff --git a/src/lib.rs b/src/lib.rs
@@ -1,7 +1,30 @@
-#[cfg(test)]
-mod tests {
-    #[test]
-    fn it_works() {
-        assert_eq!(2 + 2, 4);
-    }
+use feos_core::python::{PyInit_cubic, PyInit_user_defined};
+use feos_dft::python::PyInit_feos_dft;
+use pyo3::prelude::*;
+use pyo3::wrap_pymodule;
+use quantity::python::PyInit_quantity;
+
+#[pymodule]
+pub fn feos(py: Python<'_>, m: &PyModule) -> PyResult<()> {
+    m.add_wrapped(wrap_pymodule!(quantity))?;
+
+    m.add_wrapped(wrap_pymodule!(user_defined))?;
+    m.add_wrapped(wrap_pymodule!(cubic))?;
+
+    m.add_wrapped(wrap_pymodule!(feos_dft))?;
+
+    py.run(
+        "\
+import sys
+sys.modules['feos.si'] = quantity
+
+sys.modules['feos.user_defined'] = user_defined
+sys.modules['feos.cubic'] = cubic
+
+sys.modules['feos.fmt'] = feos_dft
+    ",
+        None,
+        Some(m.dict()),
+    )?;
+    Ok(())
 }
