From 099b9ae8ccabef4648011ea6d3f3af5388590632 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 2 Nov 2020 17:07:04 +0000 Subject: [PATCH] Update README.md --- README.md | 40 +++++++++++++++++----------------------- 1 file changed, 17 insertions(+), 23 deletions(-) diff --git a/README.md b/README.md index 2187107..fa9fa73 100644 --- a/README.md +++ b/README.md @@ -28,8 +28,6 @@ Warnings: * QMC=Chem is under the GPLv2 license. Any modifications to or software including (via compiler) GPL-licensed code must also be made available under the GPL along with build & install instructions. -* Pseudopotentials are about to change in the EZFIO database. Current calculations - will not be compatible with future versions Requirements @@ -47,40 +45,36 @@ Requirements * Lapack library, Intel MKL recommended -Most of the dependencies are open-source will be downloaded automatically. +Most of the dependencies are open-source can be downloaded automatically by +going into the `install` directory and running `make`. It will first download +into the `install/Downloads` directory everything that needs to be installed. +The building of the dependencies takes place in the `install/_build` +directory, and the packages that are being installed can be followed by looking +at the log files in this directory. When a package was successfully installed, +a `*.ok` file is created and the log file is deleted. + +If you don't have an internet connection available, you can execute the +downloading step on another computer and transfer all the downloaded files +into the `Downloads` directory. The Fortran and C++ compilers, Python and Bash interpreters and the Lapack library need to be installed manually by the user. Installation ------------ -The ``make.config`` file contains compiler specific parameters. You should change -them to match your hardware. You can copy the ``make.config.ifort`` or -``make.config.gfortran`` as a starting point. - -The ``configure.sh`` script will first download the dependencies by running -``make`` in the ``install/`` directory. The configuration script will work in -the ``install`` directory. It will first download into the -``install/Downloads`` directory everything that needs to be installed. -The building of the dependencies takes place in the ``install/_build`` -directory, and the packages that are being installed can be followed by looking -at the log files in this directory. When a package was successfully installed, -a ``*.ok`` file is created and the log file is deleted. - -If you don't have an internet connection available, you can execute the -downloading step on another computer and transfer all the downloaded files -into the ``Downloads`` directory. - +The `make.config` file contains compiler specific parameters. You should change +them to match your hardware. You can copy the `make.config.ifort` or +`make.config.gfortran` as a starting point. Before using or compiling QMC=Chem, environment variables need to be loaded. The -environment variables are located in the ``qmcchemrc`` file: +environment variables are located in the `qmcchemrc` file: ```bash $ source qmcchemrc ``` -The ``QMCCHEM_NIC`` environment variable should be set to the proper network interface, -usually ``ib0`` on HPC machines. +The `QMCCHEM_NIC` environment variable should be set to the proper network interface, +usually `ib0` on HPC machines. To compile the program, run