diff --git a/README.md b/README.md index 9cde33d..63921d1 100644 --- a/README.md +++ b/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. diff --git a/meta.yaml b/meta.yaml index d757334..6c6dac8 100644 --- a/meta.yaml +++ b/meta.yaml @@ -1,6 +1,6 @@ package: name: "pyqint" - version: "0.17.1" + version: "0.17.2" source: path: . diff --git a/pyqint/_version.py b/pyqint/_version.py index fbb6a3e..6109b9e 100644 --- a/pyqint/_version.py +++ b/pyqint/_version.py @@ -1,2 +1,2 @@ -__version__ = "0.17.1" +__version__ = "0.17.2"