From 50656862f8b4facdf517eec6b26424f082622f3c Mon Sep 17 00:00:00 2001 From: Philipp Rehner Date: Mon, 29 Apr 2024 11:43:11 +0200 Subject: [PATCH] update readme --- README.md | 23 +++++++++++++++++++---- 1 file changed, 19 insertions(+), 4 deletions(-) diff --git a/README.md b/README.md index b0b1c29..ac549fa 100644 --- a/README.md +++ b/README.md @@ -5,17 +5,32 @@ Computer-aided molecular and process design based on the [`FeOs`](https://github.com/feos-org/feos) framework. -The package provides some basic infrastructure to perform a computer-aided molecular and process design. It consists of +The package provides infrastructure to perform a computer-aided molecular and process design. It consists of - NLP/MIQCP solver bindings (Artelys Knitro) -- Implementation of custom outer-approximation algorithms to solve the resulting MINLP +- Implementation of a custom outer-approximation algorithms to solve the resulting MINLP - Molecular representations (group counts (CoMT-CAMD) and molecule superstructures) - Property models (PC-SAFT and (heterosegmented) gc-PC-SAFT) -and the surrounding framework that is used to run the optimization problems. +and the surrounding framework that is used to run the optimization problems for arbitrary process models. The framework is implemented in Rust and can be accessed directly or through the Python interface. -Currently, solving CAMPD problems is only possible with an installation of Artelys Knitro 12. +Currently, solving CAMPD problems is only possible with an installation of Artelys Knitro 12. A switch to open-source implementations is heavily favored, but currently not immediately planned due to time constraints. Please contact the maintainers if you are interested in contributing. + +## Installation +### Rust +Just add the dependency to your `Cargo.toml` +```toml +feos-campd = "0.2" +``` + +### Python +If you have a Rust compiler installed, you can builf the package directly from source using: +``` +pip install git+https://github.com/feos-org/feos-campd +``` ## Usage +The following sections demonstrates the usage of the framework in Python. The API in Rust and Python is kept as consistent as possible within the boundaries of the languages. Therefore, the basic steps are identical for a design implemented in Rust, for the API details, check out the [documentation](https://docs.rs/feos-campd). + ### Molecular representation ```python # define the molecular representation using a molecule superstructure