two_electron 2.1.0__tar.gz → 2.1.2__tar.gz

{two_electron-2.1.0 → two_electron-2.1.2}/Cargo.lock

@@ -198,7 +198,7 @@ checksum = "6b1e7f9a428571be2dc5bc0505c13fb6bf936822b894ec87abf8a08a4e51742d"
 
 [[package]]
 name = "sirfck"
-version = "2.1.0"
+version = "2.1.2"
 dependencies = [
  "numpy",
  "pyo3",

{two_electron-2.1.0 → two_electron-2.1.2}/Cargo.toml

@@ -1,6 +1,6 @@
 [package]
 name = "sirfck"
-version = "2.1.0"
+version = "2.1.2"
 edition = "2024"
 readme = "README.md"
 

{two_electron-2.1.0 → two_electron-2.1.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: two_electron
-Version: 2.1.0
+Version: 2.1.2
 Classifier: Programming Language :: Rust
 Classifier: Programming Language :: Python :: Implementation :: CPython
 Classifier: Programming Language :: Python :: Implementation :: PyPy

{two_electron-2.1.0 → two_electron-2.1.2}/pyproject.toml

@@ -17,6 +17,7 @@ tests = [
 ]
 [tool.maturin]
 python-source = "python"
+python-packages = ["two"]
 exclude = [
     "**/__pycache__",
     "**/*.pyc",

{two_electron-2.1.0 → two_electron-2.1.2}/python/two/__init__.py

@@ -1,4 +1,4 @@
-# __version__ = "1.2.0"
+# __version__ = "1.2.1"
 
 from .core import (
     fock,

{two_electron-2.1.0 → two_electron-2.1.2}/python/two/core.py

@@ -181,7 +181,7 @@ def fock(D, filename="AOTWOINT", hfc=1, hfx=1, f2py=True):
 
     if f2py:
         for buf, ibuf in list_buffers(filename):
-            J, K = sirfck.fck(
+            sirfck.fck(
                 J, K,  D, D, buf, ibuf.T
                 )
     else:

{two_electron-2.1.0 → two_electron-2.1.2}/src/lib.rs

@@ -86,9 +86,6 @@ fn fckab(
     ibuf: &Bound<'_, PyArray2<i64>>
     ) {
 
-    println!("{:?}", buf.len());
-    println!("{:?}", ibuf.shape());
-    println!("{:?}", j.shape());
     let nd = j.shape()[2];
 
     let buf = buf.readonly();
@@ -116,7 +113,7 @@ fn fckab(
         let q = (ibuf[[2, index]] - 1) as usize;
         let p = (ibuf[[3, index]] - 1) as usize;
         let mut g = *gint;
-        println!("({p}{q}|{r}{s})={g}");
+
         if p == q { g *= 0.5};
         if r == s { g *= 0.5};
         if p == r && s == q { g *= 0.5 };