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ef25afcedb
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update Install.py for ScaFaCoS to use argparse
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2019-01-14 14:44:32 -05:00 |
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e4cf409d69
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update default Eigen3 version to the latest release
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2019-01-14 14:13:53 -05:00 |
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c3a15e221d
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use sys.exit() instead of the removed error() function
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2019-01-14 14:13:40 -05:00 |
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59559f74e6
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make smd/Eigen library Install.py script use argparse module
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2019-01-14 13:55:22 -05:00 |
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1e1f754d0c
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make gpu library Install.py use argparse module
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2019-01-14 12:52:21 -05:00 |
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8d4bfa1aa7
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port plumed and mscg Install.py files to use argparse
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2019-01-14 12:52:21 -05:00 |
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3aacea671e
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use argparse in colvars lib build
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2019-01-14 12:52:21 -05:00 |
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4e7329151d
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update generic Install.py script to use argparse
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2019-01-14 12:52:21 -05:00 |
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aad8dd1462
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use argparse for more consistent and robust argument parsing.
this uses the code in PR #1244 as template. it supersedes the PR and thus closes #1244
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2019-01-14 12:52:21 -05:00 |
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6c0b100a53
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Merge branch 'master' into kim-v2-update
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2018-12-16 15:56:33 -06:00 |
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b068690e13
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Update for kim-api beta.3 release
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2018-12-12 16:21:54 -06:00 |
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02bdda0d05
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Merge branch 'remove-reax-meam' into collected-post-stable-patches
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2018-12-12 00:14:58 -05:00 |
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0a610cb482
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Merge branch 'sllod' into collected-post-stable-patches
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2018-12-12 00:14:33 -05:00 |
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d15e4b1546
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Merge branch 'master' into remove-reax-meam
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2018-12-11 23:31:48 -05:00 |
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8b5887bfb1
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remove MEAM and REAX from lib folder
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2018-12-10 12:05:29 -05:00 |
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fb08d3ea46
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ignore MSCG build folder more generally
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2018-12-10 11:25:24 -05:00 |
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45b6b4bf52
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Merge branch 'python-script-portability' into collected-post-stable-patches
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2018-12-03 19:47:37 -05:00 |
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be721fe75a
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more Install.py refactoring
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2018-12-03 19:47:10 -05:00 |
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4168855ba3
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reduce distracting nvcc (or rather ptxas) verbosity
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2018-12-03 19:27:03 -05:00 |
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4adbacf8e5
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Merge branch 'python-script-portability' into collected-post-stable-patches
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2018-12-03 19:14:47 -05:00 |
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d603d084c4
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Fix typo, whitespace cleanup
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2018-12-03 18:12:10 -05:00 |
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46c0be57de
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Restore deleted deps file (if deletion is intentional, please delete again)
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2018-12-03 18:08:27 -05:00 |
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db2c8887cf
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Merge branch 'python-script-portability' into collected-post-stable-patches
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2018-12-03 17:50:47 -05:00 |
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e5c555fa7d
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consolidate shared code from various Install.py files into install_helpers.py
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2018-12-03 17:50:20 -05:00 |
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98728cddbe
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Merge remote-tracking branch 'devel/python-script-portability' into collected-post-stable-patches
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2018-12-03 15:18:03 -05:00 |
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e4ca5b1889
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Merge pull request #1232 from akohlmey/collected-small-fixes
First chunk of collected small fixes for the stable release
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2018-11-29 18:19:12 -05:00 |
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cda3227b05
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plug memory leak in poems library
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2018-11-29 16:41:11 -05:00 |
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6705777f7b
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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.
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2018-11-29 16:34:41 -05:00 |
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eda79bd1c2
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use shutil.rmtree() instead of calling 'rm -rf' for increased portability
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2018-11-28 20:46:50 -05:00 |
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22e774adef
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Revert "Add --noinstall flag to use the plumed source code directly without issuing make install"
This reverts commit a4684e2629.
Revert --noinstall flag commit
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2018-11-28 17:37:24 +01:00 |
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8213287966
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detect the number of available CPU for plumed make, as suggested by @akohlmey
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2018-11-28 16:09:05 +01:00 |
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a4684e2629
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Add --noinstall flag to use the plumed source code directly without issuing make install
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2018-11-28 15:43:35 +01:00 |
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3d5423f5da
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revert back to correct path to Plumed.inc.*. (my fault, I was not doing the 'make install')
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2018-11-28 09:18:38 +01:00 |
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32abe35201
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added -j8 option for faster plumed make
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2018-11-28 00:08:55 +01:00 |
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c87bdda9a8
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fixed wrong path to Plumed.inc.*
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2018-11-28 00:08:01 +01:00 |
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1b50ad02fb
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fixed uninitialized var homedir
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2018-11-28 00:06:50 +01:00 |
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f254b8e3a3
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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.
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2018-11-27 16:05:47 -05:00 |
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05fb2d7587
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more generated files/symlinks to ignore
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2018-11-26 18:23:06 -05:00 |
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5df2f92651
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minor cleanup in lib/gpu
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2018-11-26 18:22:33 -05:00 |
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e0ff230268
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remove comment-in-comment
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2018-11-26 17:03:48 -05:00 |
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a91d89b516
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avoid array overflows and silence compiler warnings from unused parameters
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2018-11-21 09:24:10 -05:00 |
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421f97e444
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Merge pull request #1214 from akohlmey/collected-small-changes
Collected small changes and many spelling fixes for next release candidate
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2018-11-20 10:34:58 -05:00 |
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a7bfb30043
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update atc/cauchy_born examples with missing files
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2018-11-16 23:03:47 -05:00 |
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11de8dafe3
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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
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2018-11-16 09:57:07 -05:00 |
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090778c42b
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Merge pull request #1204 from lammps/doc-plumed
Linkage mode improvements and documentation updates for USER-PLUMED package
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2018-11-15 13:48:58 -05:00 |
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04520e627d
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add code and scripts to support all three plumed linkage modes with fix plumed for conventional build
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2018-11-14 21:26:36 -05:00 |
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c22c6e4d34
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Add LAMMPS changes to Kokkos Makefile
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2018-11-12 15:30:14 -07:00 |
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b2d67bcbb5
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Remove tpls dir
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2018-11-12 15:18:06 -07:00 |
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b3f08b38a2
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Update Kokkos library in LAMMPS to v2.7.24
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2018-11-12 15:16:26 -07:00 |
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a6e9b99295
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Merge pull request #1180 from gtribello/master
Add natively supported PLUMED interface to LAMMPS
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2018-11-08 16:16:50 -05:00 |
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