The most direct way to install the code is through the conda package manager. If you have conda installed, simply run the following command in whichever environment you choose:

conda install -c pacchem mess

If you do not have conda, it can be installed using the shell script debug/install-conda.sh.

To build the code from source for development or debugging purposes, first create a conda environment with the necessary dependencies as follows:

conda env create -f environment.yml

which will create the mess-env environment. You can then activate the environment and build the code as follows:

conda activate mess-env
bash debug/build.sh

To put the MESS executables in your path, you can then run

. debug/fake-install.sh

See Y. Georgievskii, J. A. Miller, M. P. Burke, and S. J. Klippenstein, Reformulation and Solution of the Master Equation for Multiple-Well Chemical Reactions, J. Phys. Chem. A, 117, 12146-12154 (2013).

This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences under DOE Contract Number DE-AC02-06CH11357 as well as the Exascale Computing Project (ECP), Project Number: 17-SC-20-SC. The ECP is a collaborative effort of two DOE organizations, the Office of Science and the National Nuclear Security Administration, responsible for the planning and preparation of a capable exascale ecosystem including software, applications, hardware, advanced system engineering, and early test bed platforms to support the nation's exascale computing imperative.

Copyright (c) 2018 Yuri Georgievski ([email protected]), Stephen J. Klippenstein ([email protected]), and Argonne National Laboratory.

Licensed under the Apache License, Version 2.0 (the "License"); you may not use this file except in compliance with the License. You may obtain a copy of the License at

http://www.apache.org/licenses/LICENSE-2.0

Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License.