|
|
e4ca5b1889
|
Merge pull request #1232 from akohlmey/collected-small-fixes
First chunk of collected small fixes for the stable release
|
2018-11-29 18:19:12 -05:00 |
|
|
|
cda3227b05
|
plug memory leak in poems library
|
2018-11-29 16:41:11 -05:00 |
|
|
|
6705777f7b
|
fix memory issue in POEMS library, where auxiliary data was cast to a data structure of different (smaller) size when deleting.
this commit adds support to a callback function that allows to delete aux data in the Tree with its native size.
|
2018-11-29 16:34:41 -05:00 |
|
|
|
22e774adef
|
Revert "Add --noinstall flag to use the plumed source code directly without issuing make install"
This reverts commit a4684e2629.
Revert --noinstall flag commit
|
2018-11-28 17:37:24 +01:00 |
|
|
|
8213287966
|
detect the number of available CPU for plumed make, as suggested by @akohlmey
|
2018-11-28 16:09:05 +01:00 |
|
|
|
a4684e2629
|
Add --noinstall flag to use the plumed source code directly without issuing make install
|
2018-11-28 15:43:35 +01:00 |
|
|
|
3d5423f5da
|
revert back to correct path to Plumed.inc.*. (my fault, I was not doing the 'make install')
|
2018-11-28 09:18:38 +01:00 |
|
|
|
32abe35201
|
added -j8 option for faster plumed make
|
2018-11-28 00:08:55 +01:00 |
|
|
|
c87bdda9a8
|
fixed wrong path to Plumed.inc.*
|
2018-11-28 00:08:01 +01:00 |
|
|
|
1b50ad02fb
|
fixed uninitialized var homedir
|
2018-11-28 00:06:50 +01:00 |
|
|
|
f254b8e3a3
|
Merge pull request #1226 from akohlmey/cmake-gpu-enhancements
Enhancements for using CMake with the GPU package, improved compatibility with cmake 3.x versions, improved handling of shared library building.
|
2018-11-27 16:05:47 -05:00 |
|
|
|
05fb2d7587
|
more generated files/symlinks to ignore
|
2018-11-26 18:23:06 -05:00 |
|
|
|
5df2f92651
|
minor cleanup in lib/gpu
|
2018-11-26 18:22:33 -05:00 |
|
|
|
e0ff230268
|
remove comment-in-comment
|
2018-11-26 17:03:48 -05:00 |
|
|
|
a91d89b516
|
avoid array overflows and silence compiler warnings from unused parameters
|
2018-11-21 09:24:10 -05:00 |
|
|
|
421f97e444
|
Merge pull request #1214 from akohlmey/collected-small-changes
Collected small changes and many spelling fixes for next release candidate
|
2018-11-20 10:34:58 -05:00 |
|
|
|
a7bfb30043
|
update atc/cauchy_born examples with missing files
|
2018-11-16 23:03:47 -05:00 |
|
|
|
11de8dafe3
|
Update Colvars library to version 2018-11-16
Fixes several issues with running averages and time correlation function
computations. Details are in:
https://github.com/Colvars/colvars/issues/143
https://github.com/Colvars/colvars/issues/193
https://github.com/Colvars/colvars/pull/194
|
2018-11-16 09:57:07 -05:00 |
|
|
|
090778c42b
|
Merge pull request #1204 from lammps/doc-plumed
Linkage mode improvements and documentation updates for USER-PLUMED package
|
2018-11-15 13:48:58 -05:00 |
|
|
|
04520e627d
|
add code and scripts to support all three plumed linkage modes with fix plumed for conventional build
|
2018-11-14 21:26:36 -05:00 |
|
|
|
c22c6e4d34
|
Add LAMMPS changes to Kokkos Makefile
|
2018-11-12 15:30:14 -07:00 |
|
|
|
b2d67bcbb5
|
Remove tpls dir
|
2018-11-12 15:18:06 -07:00 |
|
|
|
b3f08b38a2
|
Update Kokkos library in LAMMPS to v2.7.24
|
2018-11-12 15:16:26 -07:00 |
|
|
|
a6e9b99295
|
Merge pull request #1180 from gtribello/master
Add natively supported PLUMED interface to LAMMPS
|
2018-11-08 16:16:50 -05:00 |
|
|
|
badfdd7433
|
download only the plumed-src package and include further tweaks to be compatible with plumed 2.5b
|
2018-11-03 00:21:10 -04:00 |
|
|
|
54c52c3bdf
|
adjust compilation settings to link in plumed library statically and all its dependencies
|
2018-11-02 22:52:36 -04:00 |
|
|
|
85a5cab663
|
Update Colvars library to version 2018-10-16
|
2018-11-02 17:45:20 -04:00 |
|
|
|
2a5cd1d31e
|
remove debug output
|
2018-10-31 00:16:44 -04:00 |
|
|
|
42068944aa
|
Merge branch 'master' of github.com:gtribello/lammps into fix-plumed
|
2018-10-30 20:43:49 -04:00 |
|
|
|
e3b89b60dc
|
add checksum support for downloaded tar archives. upgrade to v2.4.3
|
2018-10-30 20:43:20 -04:00 |
|
|
|
044507640f
|
include Plumed.h with full path
|
2018-10-29 06:52:19 -06:00 |
|
|
|
283096d1d5
|
update .gitignore
|
2018-10-29 03:50:55 -04:00 |
|
|
|
360aca581c
|
remove last reference to voro++
|
2018-10-28 21:56:49 -04:00 |
|
|
|
bfbf5695fd
|
adjust path for includelink to find the Plumed.h wrapper properly
|
2018-10-28 21:30:37 -04:00 |
|
|
|
a60b6d1ab8
|
add feature to python lib install script to support existing installation and use links
|
2018-10-28 18:12:32 -04:00 |
|
|
|
ff9f836be4
|
Merge remote-tracking branch 'upstream/master'
|
2018-10-26 22:01:05 +01:00 |
|
|
|
ff2e13e063
|
Merge branch 'master' into ScaFaCoS
|
2018-09-04 21:35:46 -04:00 |
|
|
|
89a3670fb5
|
merge master into cslib branch, update docs
|
2018-08-22 11:19:55 -06:00 |
|
|
|
c4b55385e2
|
doc updates
|
2018-08-22 10:40:39 -06:00 |
|
|
|
9a15d0bd83
|
Merge branch 'master' into scafacos
|
2018-08-22 09:25:29 -06:00 |
|
|
|
c719af8bcd
|
remove wrong link optimization flag
|
2018-08-20 13:42:34 -06:00 |
|
|
|
f73ffb829b
|
add a needed ifort flag for LAMMPS/LATTE link
|
2018-08-20 11:20:23 -06:00 |
|
|
|
ccacf0d4bb
|
Merge pull request #1048 from lammps/doc-reorg-start
Documentation Refactoring: Section Start
|
2018-08-15 15:25:17 -06:00 |
|
|
|
9c3748e07c
|
change Python.txt to Python_head.txt, adapt GPU package syntax
|
2018-08-15 07:31:31 -06:00 |
|
|
|
ad9126f30e
|
Kokkos bugfix for building with cmake
|
2018-08-14 22:19:20 -04:00 |
|
|
|
7ec52784cb
|
more changes to doc pages and CMakeLists.txt
|
2018-08-14 15:44:25 -06:00 |
|
|
|
781ddc07c7
|
update to CSlib website link
|
2018-08-13 15:29:28 -06:00 |
|
|
|
65d11171c4
|
Replace functions which were deprecated since CUDA 5
|
2018-08-09 03:36:21 -04:00 |
|
|
|
6d60075d3b
|
GPU Package: Use __shfl_xor_sync starting with CUDA 9
|
2018-08-09 02:33:35 -04:00 |
|
|
|
fc93a79fdd
|
updated to support ScaFaCoS 1.0.1
|
2018-08-08 14:05:28 -06:00 |
|
