lammps/lib
Steve Plimpton 1bd9e175e9
Merge pull request #749 from akohlmey/collected-bugfixes-and-updates
Collected bugfixes and updates for the next patch release
2018-01-08 09:20:18 -07:00
..
atc fix scoping ambiguity issue that confuses nvcc 2017-11-30 10:56:58 -05:00
awpmd revamp of library builds 2017-08-07 17:13:01 -04:00
colvars Fix a Colvars error that was hidden by the previous segfault 2017-10-20 13:41:31 -04:00
compress git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13908 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-08-19 15:19:08 +00:00
gpu make *_gpu_reinit() functions consistent in returning void. correct prototypes in src/GPU, too. 2017-11-04 02:49:22 -04:00
h5md revamp of library builds 2017-08-07 17:13:01 -04:00
kim Update lib/kim for kim-api-v1.9.2 2017-10-09 14:06:30 -05:00
kokkos Update to Kokkos library v2.5.00 2017-12-15 16:42:06 -07:00
latte use filelink.o consistently, since filelink does not work with some compilers, e.g. nvcc 2018-01-04 20:43:53 -05:00
linalg add missing BLAS/LAPACK functions used by LATTE to linalg lib 2017-10-24 13:22:20 -04:00
meam more lib installation cleanup 2017-08-07 17:21:45 -04:00
molfile whitespace cleanup in VMD plugin headers 2017-04-18 11:46:19 -04:00
mscg make download function more resilient by also catching failed execution 2017-08-10 21:15:35 -04:00
netcdf new Section package and start doc pages and build scripts 2017-05-04 11:22:20 -06:00
poems avoid writable string and deprecated implicit conversion warning 2017-08-10 07:45:21 -04:00
python correct logic bug in else branch of the conditional 2017-04-14 11:57:53 -04:00
qmmm more lib compilation updates 2017-08-08 07:20:33 -04:00
quip update and automate the QUIP configuration so that no environment variables are needed 2017-07-28 16:11:13 -04:00
reax more lib compilation updates 2017-08-08 07:20:33 -04:00
smd make download function more resilient by also catching failed execution 2017-08-10 21:15:35 -04:00
voronoi new SNAP potentials and examples 2017-09-20 08:54:30 -06:00
vtk new Section package and start doc pages and build scripts 2017-05-04 11:22:20 -06:00
.gitignore revamp of library builds 2017-08-07 17:13:01 -04:00
Install.py remove attempts to use urllib and use curl for all downloading. restore printing help with no flags. 2017-08-08 17:00:09 -04:00
README new Section package and start doc pages and build scripts 2017-05-04 11:22:20 -06:00

README

This directory contains libraries that can be linked to when building
LAMMPS, if particular packages are included in the LAMMPS build.

Most of these directories contain code for the library; some contain
a Makefile.lammps file that points to where the library is installed
elsewhere on your system.  

In either case, the library itself must be installed and/or built
first, so that the appropriate library files exist for LAMMPS to link
against.

Each library directory contains a README with additional info about
how to acquire and/or build the library.  This may require you to edit
one of the provided Makefiles to make it suitable for your machine.

The libraries in this directory are the following:

atc           atomistic-to-continuum methods, USER-ATC package
                from Reese Jones, Jeremy Templeton, Jon Zimmerman (Sandia)
awpmd         antisymmetrized wave packet molecular dynamics, AWPMD package
                from Ilya Valuev (JIHT RAS)
colvars	      collective variable module (Metadynamics, ABF and more)
                from Giacomo Fiorin and Jerome Henin (ICMS, Temple U)
compress      hook to system lib for performing I/O compression, COMPRESS pkg
	        from Axel Kohlmeyer (Temple U)
gpu	      general GPU routines, GPU package
	        from Mike Brown (ORNL)
h5md          ch5md library for output of MD data in HDF5 format
                from Pierre de Buyl (KU Leuven)
kim           hooks to the KIM library, used by KIM package
                from Ryan Elliott and Ellad Tadmor (U Minn)
kokkos        Kokkos package for GPU and many-core acceleration
                from Kokkos development team (Sandia)
linalg        set of BLAS and LAPACK routines needed by USER-ATC package
	        from Axel Kohlmeyer (Temple U)
meam	      modified embedded atom method (MEAM) potential, MEAM package
                from Greg Wagner (Sandia)
molfile       hooks to VMD molfile plugins, used by the USER-MOLFILE package
                from Axel Kohlmeyer (Temple U) and the VMD development team
mscg          hooks to the MSCG library, used by fix_mscg command
                from Jacob Wagner and Greg Voth group (U Chicago)
netcdf        hooks to a NetCDF library installed on your system
                from Lars Pastewka (Karlsruhe Institute of Technology)
poems	      POEMS rigid-body integration package, POEMS package
                from Rudranarayan Mukherjee (RPI)
python        hooks to the system Python library, used by the PYTHON package
                from the LAMMPS development team
qmmm	      quantum mechanics/molecular mechanics coupling interface
                from Axel Kohlmeyer (Temple U)
quip          interface to QUIP/libAtoms framework, USER-QUIP package
                from Albert Bartok-Partay and Gabor Csanyi (U Cambridge)
reax          ReaxFF potential, REAX package
	        from Adri van Duin (Penn State) and Aidan Thompson (Sandia)
smd           hooks to Eigen library, used by USER-SMD package
                from Georg Ganzenmueller (Ernst Mach Institute, Germany)
voronoi       hooks to the Voro++ library, used by compute voronoi/atom command
	        from Daniel Schwen (LANL)
vtk           hooks to the VTK library, used by dump custom/vtk command
                from Richard Berger (JKU)