Patch 0.17.2 (#41)

* Initial commit new compilation procedure

* Feature/spherical harmonics (#39)

* add coefficients for spherical harmonics

* add spherica gto

* also add test

* more docs

* test for valid input

---------

Co-authored-by: Moritz Gubler <moritz.gubler@e.email>

* Incrementing version number

* Changing names

---------

Co-authored-by: moritzgubler <moritz.gubler@gmail.com>
Co-authored-by: Moritz Gubler <moritz.gubler@e.email>

.github/workflows/build_conda.yml

@@ -1,4 +1,4 @@
-name: Build Conda packages
+name: Conda pkg
 
 on:
   workflow_dispatch:

.github/workflows/build_wheels.yml

@@ -1,4 +1,4 @@
-name: Build PyPI packages
+name: PyPI pkg
 
 on:
   workflow_dispatch:
@@ -13,6 +13,12 @@ on:
     types:
       - published
 
+env:
+  # Build `universal2` and `arm64` wheels on an Intel runner.
+  # Note that the `arm64` wheel and the `arm64` part of the `universal2`
+  # wheel cannot be tested in this configuration.
+  CIBW_ARCHS_MACOS: "x86_64 universal2 arm64"
+
 jobs:
   check-version-strings:
     runs-on: ubuntu-latest
@@ -34,7 +40,7 @@ jobs:
     runs-on: ${{ matrix.os }}
     strategy:
       matrix:
-        os: [ubuntu-22.04, windows-2022, macos-11]
+        os: [ubuntu-latest, windows-latest, macos-latest]
 
     steps:
       - uses: actions/checkout@v4

.github/workflows/docs.yml

@@ -1,4 +1,4 @@
-name: docs
+name: Docs
 
 on:
   push:

README.md

@@ -15,11 +15,11 @@ be quite computationally intensive, the evaluation is programmed in C++ and
 connected to Python using Cython.
 
 PyQInt mainly serves as an educational package to teach students how to perform
-(simple) electronic structure calculations wherein the most difficult task,
-i.e. the integral evaluation, is already encapsulated in a handy set of
-routines. With PyQInt, the student can for example build their own Hartree-Fock
-routine. Some common electronic structure routine, most notably the
-Hartree-Fock algorithm, is also readily available.
+(simple) electronic structure calculations wherein the most difficult task, i.e.
+the integral evaluation, is already encapsulated in a handy set of routines.
+With PyQInt, the student can for example build their own Hartree-Fock routine.
+Some common electronic structure routine, most notably the Hartree-Fock
+algorithm, is also readily available.
 
 > **Note**
 > Although PyQInt connects to a C++ backend, it is certainly not optimized for
@@ -52,13 +52,14 @@ PyQInt offers additional features such as
 * Performing [restricted Hartree-Fock](https://en.wikipedia.org/wiki/Hartree%E2%80%93Fock_method)
   calculations using [DIIS](https://en.wikipedia.org/wiki/DIIS)
 * Calculation of [Crystal Orbital Hamilton Population](http://www.cohp.de/) coefficients
-* Construction of localized orbitals using the [Boys-Foster method](https://en.wikipedia.org/wiki/Localized_molecular_orbitals#Foster-Boys)
+* Construction of localized orbitals using the [Boys-Foster
+  method](https://en.wikipedia.org/wiki/Localized_molecular_orbitals#Foster-Boys)
 * Visualization of molecular orbitals
 
 All routines are (automatically) tested and verified against several open-source
-as well as commercial programs that use cartesian Gaussian orbitals. Nevertheless,
-if you spot any mistake, please kindly open an [issue](https://github.com/ifilot/pyqint/issues)
-in this Github repository.
+as well as commercial programs that use cartesian Gaussian orbitals.
+Nevertheless, if you spot any mistake, please kindly open an
+[issue](https://github.com/ifilot/pyqint/issues) in this Github repository.
 
 In the image below, the (canonical) molecular orbitals as found using a restricted
 Hartree-Fock calculation for the CO molecule are shown.

meta.yaml

@@ -1,6 +1,6 @@
 package:
   name: "pyqint"
-  version: "0.17.1"
+  version: "0.17.2"
 
 source:
   path: .

pyqint/_version.py

@@ -1,2 +1,2 @@
-__version__ = "0.17.1"
+__version__ = "0.17.2"
 

pyqint/cgf.py

@@ -1,5 +1,6 @@
 from .gto import gto
 from .pyqint import PyCGF
+from . import spherical_harmonics as sh
 
 class cgf:
     """
@@ -48,6 +49,17 @@ def add_gto(self, c, alpha, l, m, n):
         self.gtos.append(gto(c, self.p, alpha, l, m, n))
         self.cgf.add_gto(c, alpha, l, m, n)
 
+    def add_spherical_gto(self, c, alpha, l, m):
+        """
+        Add Spherical Gaussian Type Orbital to Contracted Gaussian Function.
+        l and m are the coefficients of the requested spherical harmonic function. 
+        l must be <= 6 and -l <= m <= l.
+        """
+        if not l <= 6 or not abs(m) <=l:
+            raise ValueError("l must be <= 6 and -l <= m <= l")
+        for gto in sh.spherical_harmonics[l][m]:
+            self.add_gto(gto[0] * c, alpha, gto[1][0], gto[1][1], gto[1][2])
+
     def get_amp_f(self, x, y, z):
         """
         Get the amplitude of the wave function at position r