From 67121756e671112ef438784fce6e50c76aca8d79 Mon Sep 17 00:00:00 2001 From: Philipp Pracht Date: Thu, 29 Aug 2024 17:34:00 +0200 Subject: [PATCH] Update README.md with current conda installation info --- README.md | 70 ++++++++++++++++++++++++++++++------------------------- 1 file changed, 38 insertions(+), 32 deletions(-) diff --git a/README.md b/README.md index cef301b..83ef71d 100644 --- a/README.md +++ b/README.md @@ -1,15 +1,16 @@

CREST

Conformer-Rotamer Ensemble Sampling Tool

-

+

[![Latest Version](https://img.shields.io/github/v/release/crest-lab/crest?color=khaki)](https://github.com/crest-lab/crest/releases/latest) +[![Conda Version](https://img.shields.io/conda/vn/conda-forge/crest?color=khaki)](https://anaconda.org/conda-forge/crest) [![DOI](https://img.shields.io/badge/DOI-10.1039%2Fc9cp06869d%20-blue)](http://dx.doi.org/10.1039/c9cp06869d) [![DOI](https://img.shields.io/badge/DOI-10.1063%2F5.0197592-blue)](https://doi.org/10.1063/5.0197592) ![CI workflow](https://github.com/crest-lab/crest/actions/workflows/build.yml/badge.svg) -[![License: LGPL v3](https://img.shields.io/badge/License-LGPL_v3-coral.svg)](https://www.gnu.org/licenses/lgpl-3.0) -[![Github Downloads All Releases](https://img.shields.io/github/downloads/crest-lab/crest/total)](https://github.com/crest-lab/crest/releases) +[![License: LGPL v3](https://img.shields.io/badge/license-LGPL_v3-coral.svg)](https://www.gnu.org/licenses/lgpl-3.0) +[![Documentation](https://img.shields.io/badge/documentation-crest--lab.github.io%2Fcrest--docs%2F-gold)](https://crest-lab.github.io/crest-docs/) -

+
CREST (abbreviated from ***C***onformer-***R***otamer ***E***nsemble ***S***ampling ***T***ool) is a program for the automated exploration of the low-energy molecular chemical space. It functions as an OMP scheduler for calculations with efficient force-field and semiempirical quantum mechanical methods such as xTB, and provides @@ -19,14 +20,14 @@ a variety of capabilities for creation and analysis of structure ensembles.
CREST ---- ## Documentation The CREST documentation with installation instructions and application examples is hosted at:
-[**https://crest-lab.github.io/crest-docs/**](https://crest-lab.github.io/crest-docs/) +[![Documentation](https://img.shields.io/badge/documentation-crest--lab.github.io%2Fcrest--docs%2F-gold)](https://crest-lab.github.io/crest-docs/) +
@@ -38,10 +39,14 @@ There are multiple possible ways of installing CREST. Detailed build instruction > For any installation make sure that you have correctly installed and sourced the [`xtb`](https://github.com/grimme-lab/xtb) program before attempting any calculations with CREST. > **While `xtb` is technically not needed for the primary runtypes of CREST versions >3.0 thanks to an integration of [`tblite`](https://github.com/tblite/tblite), some functionalities, like QCG, still require it!** -### Precompiled binaries +## + +### Option 1: Precompiled binaries +[![Latest Version](https://img.shields.io/github/v/release/crest-lab/crest?color=khaki)](https://github.com/crest-lab/crest/releases/latest) +[![Github Downloads All Releases](https://img.shields.io/github/downloads/crest-lab/crest/total)](https://github.com/crest-lab/crest/releases) The *statically linked* binaries can be found at the [release page](https://github.com/crest-lab/crest/releases) of this repository. -The most recent program version is automatically build (both `meson`/`ifort` and `cmake`/`gnu`) from the main branch and can be found at the [**continous release page**](https://github.com/crest-lab/crest/releases/tag/latest), or directly download them here: +The most recent program version is automatically build (both Meson/Intel and CMake/GNU) from the main branch and can be found at the [continous release page](https://github.com/crest-lab/crest/releases/tag/latest), or directly download them here: [![Download (GNU)](https://img.shields.io/badge/download-GNU_build_binary-green)](https://github.com/crest-lab/crest/releases/download/latest/crest-gnu-12-ubuntu-latest.tar.xz) [![Download (ifort)](https://img.shields.io/badge/download-ifort_build_binary-blue.svg)](https://github.com/crest-lab/crest/releases/download/latest/crest-intel-2023.1.0-ubuntu-latest.tar.xz) @@ -56,7 +61,31 @@ tar -xf crest-intel-2023.1.0-ubuntu-latest.tar.xz ``` The program should be directly executable. -### Tested builds +## + +### Option 2: Conda +[![Conda Version](https://img.shields.io/conda/vn/conda-forge/crest?color=khaki)](https://anaconda.org/conda-forge/crest) +[![Conda Downloads](https://img.shields.io/conda/dn/conda-forge/crest.svg)](https://anaconda.org/conda-forge/crest) + +A [conda-forge](https://github.com/conda-forge) feedstock is maintained at . + +Installing CREST from the `conda-forge` channel can be done via: + +``` +conda install conda-forge::crest +``` + +The conda-forge distribution is based on a *dynamically linked* CMake/GNU build. +> [!WARNING] +> When using OpenBLAS as shared library backend for the linear algebra in CREST, please set the system variable `export OPENBLAS_NUM_THREADS=1`, as there may be an ugly warning in the concurrent (nested) parallel code parts otherwise. + + +## + +### Option 3: Compiling from source +

Tested builds

+ + ![CI workflow](https://github.com/crest-lab/crest/actions/workflows/build.yml/badge.svg) Working and tested builds of CREST (mostly on Ubuntu 20.04 LTS): @@ -122,29 +151,6 @@ By default the `meson` build will create a **statically** linked binary. -
-

Conda build

 - - -A [conda-forge](https://github.com/conda-forge) feedstock is maintained at . - -Installing CREST from the `conda-forge` channel can be achieved by adding `conda-forge` to your channels with: - -``` -conda config --add channels conda-forge -conda config --set channel_priority strict -``` - -Once the `conda-forge` channel has been enabled, CREST can be installed with `conda`: - -``` -conda install crest -``` - -The confa-forge distribution is based on a CMake/`gfortran` build. -
- - --- ### Citations