|
|
4adbacf8e5
|
Merge branch 'python-script-portability' into collected-post-stable-patches
|
2018-12-03 19:14:47 -05:00 |
|
|
|
d603d084c4
|
Fix typo, whitespace cleanup
|
2018-12-03 18:12:10 -05:00 |
|
|
|
46c0be57de
|
Restore deleted deps file (if deletion is intentional, please delete again)
|
2018-12-03 18:08:27 -05:00 |
|
|
|
db2c8887cf
|
Merge branch 'python-script-portability' into collected-post-stable-patches
|
2018-12-03 17:50:47 -05:00 |
|
|
|
e5c555fa7d
|
consolidate shared code from various Install.py files into install_helpers.py
|
2018-12-03 17:50:20 -05:00 |
|
|
|
98728cddbe
|
Merge remote-tracking branch 'devel/python-script-portability' into collected-post-stable-patches
|
2018-12-03 15:18:03 -05:00 |
|
|
|
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 |
|
|
|
eda79bd1c2
|
use shutil.rmtree() instead of calling 'rm -rf' for increased portability
|
2018-11-28 20:46:50 -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 |
|
|
|
9ed6f2fc43
|
Adjust lib/kim install script and settings
|
2018-11-04 20:10:04 -06:00 |
|
|
|
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 |
|
|
|
b0938b70d5
|
Merge branch 'master' into kim-v2-update
|
2018-11-01 19:41:13 -05:00 |
|
|
|
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 |
|
|
|
f61f43a56b
|
Merge branch 'master' into kim-v2-update
|
2018-10-01 21:17:26 -05:00 |
|
|
|
634ed487a5
|
Use pkg-config to find kim-api-v2 library settings
|
2018-09-04 22:43:55 -05:00 |
|
|
|
ff2e13e063
|
Merge branch 'master' into ScaFaCoS
|
2018-09-04 21:35:46 -04:00 |
|
|
|
796b6b2d9c
|
Merge branch 'master' into kim-v2-update
|
2018-08-24 14:28:33 -05:00 |
|
|
|
89a3670fb5
|
merge master into cslib branch, update docs
|
2018-08-22 11:19:55 -06:00 |
|
