From 6b7f4c500f9aedd49c8dd1496a6302e01266cd2d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 29 Aug 2020 22:22:27 -0400 Subject: [PATCH] document changes to LAMMPS_POTENTIALS environment variable --- doc/src/Install_linux.rst | 6 +++--- doc/src/pair_coeff.rst | 9 +++++++-- doc/src/pair_comb.rst | 4 ++-- doc/src/pair_python.rst | 12 ++++++------ 4 files changed, 18 insertions(+), 13 deletions(-) diff --git a/doc/src/Install_linux.rst b/doc/src/Install_linux.rst index bb67f1aa84..121869187a 100644 --- a/doc/src/Install_linux.rst +++ b/doc/src/Install_linux.rst @@ -79,13 +79,13 @@ To get a copy of the current potentials files: which will download the potentials files to ``/usr/share/lammps-stable/potentials``. The ``lmp_stable`` binary is hard-coded to look for potential files in this directory (it does not -use the `LAMMPS_POTENTIALS` environment variable, as described +use the ``LAMMPS_POTENTIALS`` environment variable, as described in :doc:`pair_coeff ` command). The ``lmp_stable`` binary is built with the :ref:`KIM package ` which -results in the above command also installing the `kim-api` binaries when LAMMPS +results in the above command also installing the ``kim-api`` binaries when LAMMPS is installed. In order to use potentials from `openkim.org `_, you -can install the `openkim-models` package +can install the ``openkim-models`` package .. code-block:: bash diff --git a/doc/src/pair_coeff.rst b/doc/src/pair_coeff.rst index 311163c354..ea62d839ab 100644 --- a/doc/src/pair_coeff.rst +++ b/doc/src/pair_coeff.rst @@ -110,8 +110,8 @@ location specified. E.g. if the file is specified as "niu3.eam", it is looked for in the current working directory. If it is specified as "../potentials/niu3.eam", then it is looked for in the potentials directory, assuming it is a sister directory of the current working -directory. If the file is not found, it is then looked for in the -directory specified by the LAMMPS_POTENTIALS environment variable. +directory. If the file is not found, it is then looked for in one of +the directories specified by the ``LAMMPS_POTENTIALS`` environment variable. Thus if this is set to the potentials directory in the LAMMPS distribution, then you can use those files from anywhere on your system, without copying them into your working directory. Environment variables are @@ -136,6 +136,11 @@ Windows: % set LAMMPS_POTENTIALS="C:\\Path to LAMMPS\\Potentials" +The ``LAMMPS_POTENTIALS`` environment variable may contain paths +to multiple folders, if they are separated by ";" on Windows and +":" on all other operating systems, just like the ``PATH`` and +similar environment variables. + ---------- The alphabetic list of pair styles defined in LAMMPS is given on the diff --git a/doc/src/pair_comb.rst b/doc/src/pair_comb.rst index 7c733e62da..441f982996 100644 --- a/doc/src/pair_comb.rst +++ b/doc/src/pair_comb.rst @@ -129,10 +129,10 @@ For style *comb3*\ , in addition to ffield.comb3, a special parameter file, *lib.comb3*\ , that is exclusively used for C/O/H systems, will be automatically loaded if carbon atom is detected in LAMMPS input structure. This file must be in your working directory or in the -directory pointed to by the environment variable LAMMPS_POTENTIALS, as +directories listed in the environment variable ``LAMMPS_POTENTIALS``, as described on the :doc:`pair_coeff ` command doc page. -Keyword *polar* indicates whether the force field includes +The keyword *polar* indicates whether the force field includes the atomic polarization. Since the equilibration of the polarization has not yet been implemented, it can only set polar_off at present. diff --git a/doc/src/pair_python.rst b/doc/src/pair_python.rst index 9ec24b47fa..99b8ebd766 100644 --- a/doc/src/pair_python.rst +++ b/doc/src/pair_python.rst @@ -38,12 +38,12 @@ corresponding compiled code. This penalty can be significantly reduced through generating tabulations from the python code through the :doc:`pair_write ` command, which is supported by this style. -Only a single pair_coeff command is used with the *python* pair style -which specifies a python class inside a python module or file that -LAMMPS will look up in the current directory, the folder pointed to by -the LAMMPS_POTENTIALS environment variable or somewhere in your python -path. A single python module can hold multiple python pair class -definitions. The class definitions itself have to follow specific +Only a single :doc:`pair_coeff ` command is used with the +*python* pair style which specifies a python class inside a python module +or a file that LAMMPS will look up in the current directory, a folder +pointed to by the ``LAMMPS_POTENTIALS`` environment variable or somewhere +in your python path. A single python module can hold multiple python pair +class definitions. The class definitions itself have to follow specific rules that are explained below. Atom types in the python class are specified through symbolic