forked from lijiext/lammps
0c005f5cb0
Primarily a list of small fixes, combined with cosmetic changes and cleanups in several files. 6d0c917 2018-04-29 Fix missing deallocation of output stream object (reported by HanatoK) [Giacomo Fiorin] c92d369 2018-04-17 Do not test for atom group size [Jérôme Hénin] 431e52a 2018-04-06 Allow scripted/custom colvars to be periodic [Jérôme Hénin] 81d391f 2018-04-05 Split colvarcomp constructor into POD constructor + init() function [Giacomo Fiorin] 9b85d5f 2018-03-13 Fix issue with out-of-order atom selections; clarify format for ref positions [Giacomo Fiorin] 0e0ed37 2018-03-07 Support triclinic unit cells in VMD, clean up PBC functions [Giacomo Fiorin] eed97c9 2018-02-24 Obtain integer version number from version string [Giacomo Fiorin] c17f3cd 2018-02-23 Write trajectory labels only when needed [Giacomo Fiorin] |
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| .. | ||
| atc | ||
| awpmd | ||
| colvars | ||
| compress | ||
| gpu | ||
| h5md | ||
| kim | ||
| kokkos | ||
| latte | ||
| linalg | ||
| meam | ||
| molfile | ||
| mscg | ||
| netcdf | ||
| poems | ||
| python | ||
| qmmm | ||
| quip | ||
| reax | ||
| smd | ||
| voronoi | ||
| vtk | ||
| .gitignore | ||
| Install.py | ||
| README | ||
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)