+
+
+
+
+TREXIO is an open-source file format and library developed for the storage and
+manipulation of data produced by quantum chemistry calculations. It is designed
+with the goal of providing a reliable and efficient method of storing and
+exchanging wave function parameters and matrix elements.
+
+This crate is the Rust binding for the TREXIO C library:
+
+
+
+## Documentation
+
+[TREXIO Documentation.](https://trex-coe.github.io/trexio/)
+
+
+## Citation
+
+The journal article reference describing TREXIO can be cited as follows:
+
+```
+@article{10.1063/5.0148161,
+ author = {Posenitskiy, Evgeny and Chilkuri, Vijay Gopal and Ammar, Abdallah and Hapka, Michał and Pernal, Katarzyna and Shinde, Ravindra and Landinez Borda, Edgar Josué and Filippi, Claudia and Nakano, Kosuke and Kohulák, Otto and Sorella, Sandro and de Oliveira Castro, Pablo and Jalby, William and Ríos, Pablo López and Alavi, Ali and Scemama, Anthony},
+ title = "{TREXIO: A file format and library for quantum chemistry}",
+ journal = {The Journal of Chemical Physics},
+ volume = {158},
+ number = {17},
+ year = {2023},
+ month = {05},
+ issn = {0021-9606},
+ doi = {10.1063/5.0148161},
+ url = {https://doi.org/10.1063/5.0148161},
+ note = {174801},
+ eprint = {https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0148161/17355866/174801\_1\_5.0148161.pdf},
+}
+```
+
+Journal paper: [](https://doi.org/10.1063/5.0148161)
+
+ArXiv paper: [](https://arxiv.org/abs/2302.14793)
+
diff --git a/rust/trexio/build.rs b/rust/trexio/build.rs
new file mode 100644
index 0000000..7625038
--- /dev/null
+++ b/rust/trexio/build.rs
@@ -0,0 +1,729 @@
+extern crate reqwest;
+extern crate tar;
+extern crate flate2;
+
+const WRAPPER_H: &str = "wrapper.h";
+const GENERATED_RS: &str = "generated.rs";
+
+use std::env;
+use std::path::PathBuf;
+use std::collections::HashMap;
+use std::fs::File;
+use std::io::{self, BufRead, BufReader, Write};
+use serde_json::Value;
+use flate2::read::GzDecoder;
+use tar::Archive;
+
+
+
+fn download_trexio() -> PathBuf {
+ let version = env::var("CARGO_PKG_VERSION").unwrap();
+ println!("Version : {}", version);
+
+ let out_path = PathBuf::from(env::var("OUT_DIR").unwrap());
+ let trexio_url = format!("https://github.com/TREX-CoE/trexio/releases/download/v{version}/trexio-{version}.tar.gz");
+
+ // Download the .tar.gz archive
+ let tar_gz = out_path.join("trexio.tar.gz");
+ let trexio_dir= out_path.join("trexio_dir");
+ let mut resp = reqwest::blocking::get(trexio_url).expect("Failed to download the archive");
+ let mut out = File::create(tar_gz.clone()).expect("Failed to create archive file");
+ std::io::copy(&mut resp, &mut out).expect("Failed to copy content");
+
+ // Unpack the .tar.gz archive
+ let tar_gz = File::open(tar_gz).unwrap();
+ let tar = GzDecoder::new(tar_gz);
+ let mut archive = Archive::new(tar);
+ archive.unpack(trexio_dir.clone()).expect("Failed to unpack");
+
+ // Assume that the archive extracts to a directory named 'trexio-0.1.0'
+ trexio_dir.join(format!("trexio-{}", version))
+}
+
+
+fn install_trexio(trexio_dir: &PathBuf) -> PathBuf {
+ println!("{}", trexio_dir.display());
+ let out_path = PathBuf::from(env::var("OUT_DIR").unwrap());
+ let install_path = out_path.join("trexio_install");
+
+ // Run configure script
+ let configure_status = std::process::Command::new("./configure")
+ .arg(format!("--prefix={}",install_path.display()))
+ .arg("--without-fortran")
+ .current_dir(&trexio_dir)
+ .status()
+ .unwrap();
+
+ assert!(configure_status.success());
+
+ // Run make
+ let make_status = std::process::Command::new("make")
+ .arg("install")
+ .current_dir(&trexio_dir)
+ .status()
+ .unwrap();
+
+ assert!(make_status.success());
+ install_path
+}
+
+
+/// This function reads from `trexio.h`, extracts the exit codes and backends, and writes them to `wrapper.h`.
+fn make_interface(trexio_h: &PathBuf) -> io::Result<()> {
+ let mut err = HashMap::new();
+ let mut be = HashMap::new();
+
+ let trexio_file = File::open(trexio_h)?;
+ let trexio_reader = BufReader::new(trexio_file);
+
+ for line in trexio_reader.lines() {
+ let line = line?;
+ let buf = line.trim_start();
+
+ if buf.starts_with("#define TREXIO_") && buf.contains("(trexio_exit_code)") {
+ let buf2 = buf.replace(")", "");
+ let buf2 = buf2.replace("(", "");
+ let buf2: Vec<&str> = buf2.split_whitespace().collect();
+ err.insert(buf2[1].to_string(), buf2[3].trim().parse::| +#+END_EXPORT + + - [[./intro.html][Motivation]] + - [[./lib.html][The TREXIO library]] - [[./trex.html][Data stored with TREXIO]] - - [[./examples.html][How-to guide]] + - [[./tutorial_benzene.html][Tutorial]] + - [[./examples.html][Examples]] - [[./templator_front.html][Front end API]] - [[./templator_hdf5.html][HDF5 back end]] - [[./templator_text.html][TEXT back end]] +#+BEGIN_EXPORT html + | +
+
+ |