diff --git a/README.md b/README.md index 2971b99..a1df907 100644 --- a/README.md +++ b/README.md @@ -3,17 +3,15 @@ Complete documentation with examples available [here](https://pyscal.org/). -**pyscal** is a python module for the calculation of local atomic structural environments including [Steinhardt's bond orientational order parameters](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.28.784) during post-processing of atomistic simulation data. The core functionality of pyscal is written in C++ with python wrappers using [pybind11](https://pybind11.readthedocs.io/en/stable/intro.html) which allows for fast calculations with possibilities for easy expansion in python. - -Steinhardt's order parameters are widely used for [identification of crystal structures](https://aip.scitation.org/doi/full/10.1063/1.4774084). They are also used to identify if an atom is [solid or liquid](https://link.springer.com/chapter/10.1007/b99429). +pyscal3, a completely new pyscal which is faster and can handle a large number of atoms, with a much more user-friendly and intuitive interface. Adds more features such as more structure creation including grain boundaries, selection, and deletion of atoms ## Installation -pyscal can be installed directly using conda by the following statement- +pyscal3 can be installed directly using conda by the following statement- ``` - conda install -c conda-forge pyscal + conda install -c conda-forge pyscal3 ``` **From repository** @@ -21,13 +19,18 @@ pyscal can be installed directly using conda by the following statement- pyscal can be built from the repository by- ``` - git clone https://github.com/pyscal/pyscal.git - cd pyscal - python setup.py install --user + git clone https://github.com/pyscal/pyscal3.git + cd pyscal3 + pip install . ``` ## Citing the work -If you use pyscal in your work, the citation of the [following article](https://joss.theoj.org/papers/10.21105/joss.01824) will be greatly appreciated: +If you use pyscal3 in your work, the citation of the [following article](https://joss.theoj.org/papers/10.21105/joss.01824) will be greatly appreciated: Sarath Menon, Grisell Díaz Leines and Jutta Rogal (2019). pyscal: A python module for structural analysis of atomic environments. Journal of Open Source Software, 4(43), 1824, https://doi.org/10.21105/joss.01824 + +## Works using pyscal + +For a complete list of publications which used pyscal, see [here](https://scholar.google.com/scholar?oi=bibs&hl=en&cites=315020929885190486&as_sdt=5). +