TREX/trexio
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Tests pass

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This commit is contained in:
Anthony Scemama 2023-10-18 11:04:39 +02:00
parent 9d2866c84b
commit 5f5267e34d
3 changed files with 23 additions and 16 deletions
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6
rust/trexio/build.py
View File

@ -333,7 +333,11 @@ pub fn read_{group_l}_{element_l}(&self, offset: usize, buffer_size:usize) -> Re
let rc = unsafe { c::trexio_read_safe_{group}_{element}(self.ptr,
offset, &mut buffer_size_read, idx_ptr, buffer_size_read, val_ptr, buffer_size_read)
};
let buffer_size_read: usize = buffer_size_read.try_into().expect("try_into failed in read_{group}_{element} (buffer_size)");
let rc = match ExitCode::from(rc) {
ExitCode::End => ExitCode::to_c(&ExitCode::Success),
_ => rc
};
let buffer_size_read: usize = buffer_size_read.try_into().expect("try_into failed in read_{group}_{element} (buffer_size)");
unsafe { idx.set_len({size}*buffer_size_read) };
unsafe { val.set_len(buffer_size_read) };
let idx: Vec::<&[i32]> = idx.chunks({size}).collect();

16
rust/trexio/src/lib.rs
View File

@ -123,17 +123,21 @@ impl File {
pub fn read_determinant_list(&self, offset_file: usize, buffer_size: usize) -> Result<Vec<Bitfield>, ExitCode> {
let n_int = self.get_int64_num()?;
let mut one_d_array: Vec<i64> = Vec::with_capacity(buffer_size * n_int);
let mut one_d_array: Vec<i64> = Vec::with_capacity(buffer_size * 2* n_int);
let one_d_array_ptr = one_d_array.as_ptr() as *mut i64;
let rc = unsafe {
let offset_file: i64 = offset_file.try_into().expect("try_into failed in read_determinant_list (offset_file)");
let mut buffer_size_read: i64 = buffer_size.try_into().expect("try_into failed in read_determinant_list (buffer_size)");
let rc = c::trexio_read_determinant_list(self.ptr, offset_file, &mut buffer_size_read, one_d_array_ptr);
one_d_array.set_len(buffer_size_read.try_into()
.expect("try_into failed in read_determinant_list (buffer_size_read)"));
rc
};
let result: Vec::<Bitfield> = one_d_array.chunks(n_int)
let buffer_size_read: usize = buffer_size_read.try_into().expect("try_into failed in read_determinant_list (buffer_size)");
one_d_array.set_len(n_int*2usize*buffer_size_read);
match ExitCode::from(rc) {
ExitCode::End => ExitCode::to_c(&ExitCode::Success),
ExitCode::Success => { assert_eq!(buffer_size_read, buffer_size); rc }
_ => rc
}
};
let result: Vec::<Bitfield> = one_d_array.chunks(2*n_int)
.collect::<Vec<_>>()
.iter()
.map(|x| (Bitfield::from_vec(&x)))

17
rust/trexio/tests/read_write.rs
View File

@ -198,10 +198,9 @@ fn read(file_name: &str, back_end: BackEnd) -> Result<(), trexio::ExitCode> {
let n_buffers = 8;
let bufsize = nmax/n_buffers+10;
/* TODO: check from here */
for i in 0..100 {
// Quadruplet of indices + value
let data = (4*i, 4*i+1, 4*i+2, 4*i+3, 3.13 + (i as f64));
let data = (4*i, 4*i+1, 4*i+2, 4*i+3, 3.14 + (i as f64));
ao_2e_int_eri_ref.push(data);
}
@ -209,7 +208,7 @@ fn read(file_name: &str, back_end: BackEnd) -> Result<(), trexio::ExitCode> {
let mut ao_2e_int_eri = Vec::<(usize,usize,usize,usize,f64)>::with_capacity(nmax);
for _ in 0..n_buffers {
let buffer = trex_file.read_ao_2e_int_eri(offset, bufsize)?;
offset += bufsize;
offset += buffer.len();
ao_2e_int_eri.extend(buffer);
}
assert_eq!(ao_2e_int_eri_ref, ao_2e_int_eri);
@ -229,13 +228,13 @@ fn read(file_name: &str, back_end: BackEnd) -> Result<(), trexio::ExitCode> {
}
let n_buffers = 8;
let bufsize = det_num/n_buffers + 10;
let bufsize = det_num/n_buffers + 20;
let mut offset = 0;
let mut det_list: Vec<Bitfield> = Vec::with_capacity(det_num);
for _ in 0..n_buffers {
let buffer = trex_file.read_determinant_list(offset, bufsize)?;
offset += buffer.len();
det_list.extend(buffer);
offset += bufsize;
}
assert_eq!(det_list_ref, det_list);
@ -253,15 +252,15 @@ use std::fs;
#[test]
pub fn text_backend() {
let _ = write("tmp/test_write.dir", trexio::BackEnd::Text);
let _ = read("tmp/test_write.dir", trexio::BackEnd::Text);
let _ = write("tmp/test_write.dir", trexio::BackEnd::Text).unwrap();
let _ = read("tmp/test_write.dir", trexio::BackEnd::Text).unwrap();
fs::remove_dir_all("tmp/test_write.dir").unwrap()
}
#[test]
pub fn hdf5_backend() {
let _ = write("tmp/test_write.hdf5", trexio::BackEnd::Hdf5);
let _ = read("tmp/test_write.hdf5", trexio::BackEnd::Hdf5);
let _ = write("tmp/test_write.hdf5", trexio::BackEnd::Hdf5).unwrap();
let _ = read("tmp/test_write.hdf5", trexio::BackEnd::Hdf5).unwrap();
fs::remove_file("tmp/test_write.hdf5").unwrap()
}