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4eb141391b
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add md5 sum check for Eigen3 download via Install.py
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2019-01-14 15:03:07 -05:00 |
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23ad82a074
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add md5sum check for ScaFaCoS download via Install.py
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2019-01-14 15:02:38 -05:00 |
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b20be581c1
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update Eigen3 download to version 3.3.7 for CMake as well
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2019-01-14 15:02:09 -05:00 |
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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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1dbdadcf89
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Add files via upload
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2019-01-14 09:53:10 +01:00 |
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7a4b6526de
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Create in.deletion
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2019-01-14 09:52:28 +01:00 |
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16b8c94aae
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Add files via upload
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2019-01-14 09:49:37 +01:00 |
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62b4c69360
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Create in.insertion
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2019-01-14 09:48:40 +01:00 |
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261122d59c
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Update README
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2019-01-14 09:43:13 +01:00 |
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a5ce656c32
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Merge pull request #1288 from jrgissing/bond/react-limit-total-number-of-reactions
Bond/react: limit number of reactions, bugfixes
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2019-01-13 10:26:06 -05:00 |
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b0af54ac37
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bond/react:limit reaction occurrences
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2019-01-13 00:07:03 -07:00 |
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4ec21e1b31
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Merge pull request #40 from lammps/master
rebase
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2019-01-12 23:28:09 -07:00 |
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a3b45d789a
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correct local/aligned storage issue in airebo/intel macros for vecorization
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2019-01-11 10:08:06 -05:00 |
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29dcdec875
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Separated templated pair granular from pair granular/multi
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2019-01-10 16:53:50 -07:00 |
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15b475690c
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fix memory leak in fix bond/react
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2019-01-10 17:09:30 -05:00 |
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cf00346db4
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detect when something tries to delete a callback that was never added
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2019-01-10 16:52:40 -05:00 |
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4155b88468
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fix 2 bugs in fix bond/react
- correct logic when deleting internal fix
- remove line attempting to dele a callback to Atom(), that was never added
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2019-01-10 16:51:30 -05:00 |
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bedbf408f7
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use per-target unique temporary name to avoid corruption when creating lmpinstalledpkgs.h from concurrent builds
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2019-01-10 16:50:00 -05:00 |
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6f8c544a7d
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add option to print_var_error() function to delegate errors to error->one() instead of error->all()
this change is applied to cases that may happen on individual ranks only, e.g. out-of-range access, division by zero, invalid argument.
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2019-01-10 16:50:00 -05:00 |
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6fbd0c08cc
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if we want to check for C++ includes, we should now check for cmath not math.h
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2019-01-10 16:50:00 -05:00 |
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3cbf009ce6
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Merge pull request #1286 from jrgissing/bond_react-memory_correction
Bond/react: memory correction
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2019-01-10 07:09:45 -05:00 |
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48cbfc2b1b
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Update README
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2019-01-10 09:09:09 +01:00 |
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8387b2953b
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bond_react:correctly delete internally-created fixes
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2019-01-09 23:14:24 -07:00 |
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e82999ecb4
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Merge pull request #39 from lammps/master
rebase
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2019-01-09 22:17:33 -07:00 |
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4377662a1e
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Added 4D memory grow routine
Added a 4D memory grow routine that will be required in possible future patches.
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2019-01-09 17:28:42 -05:00 |
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31a712b510
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Update Install.sh
Addition of the six files for the class 2 potentials in the end of Install.sh
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2019-01-09 09:50:32 +01:00 |
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57df2d81e4
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files for soft lj/class2 potentials
the source code for the three soft core class2 potentials
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2019-01-09 09:24:12 +01:00 |
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18f8f68e67
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Fixed several input parsing issues in pair granular; fixed issue with JKR hysteresis and damping with JKR
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2019-01-08 16:33:24 -07:00 |
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e572235ecf
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optimize create_atoms performance for large boxes and small regions. warn if taking a long time
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2019-01-08 14:33:07 -05:00 |
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faa716e348
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Added PairGranular::single method
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2019-01-07 16:27:04 -07:00 |
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60693a5f8a
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Change Kokkos SNAP energy shared arrays from thread to team
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2019-01-07 16:26:16 -07:00 |
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61c36dd768
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Merge pull request #1277 from stanmoore1/kk_reax_bugfix
Fix memory issue in Kokkos Reax
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2019-01-07 14:36:22 -05:00 |
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7fe7dd95d0
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Fix memory issue in pair_reaxc_kokkos
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2019-01-07 12:09:36 -07:00 |
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06f9933c55
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Merge pull request #1276 from akohlmey/rename-lebedva-sources
Rename pair style lebedeva/z sources
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2019-01-07 11:32:54 -05:00 |
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3d374aa8b3
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Merge branch 'master' into kk_snap
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2019-01-07 08:44:36 -07:00 |
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98e0d6eab2
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rename sources for pair style lebedeva to be consistent with style name
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2019-01-06 21:42:08 -05:00 |
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5ec9623294
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Merge pull request #1274 from lammps/rerun-doc
add parallel dump file info to rerun doc page
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2019-01-06 21:36:56 -05:00 |
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43edcf4c02
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Merge pull request #1275 from jrgissing/bond/react-check-template-topology-overflow
Bond/react: check for molecule template topology overflow
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2019-01-06 21:36:13 -05:00 |
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9ae84bc367
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bond/react: check template for topology overflow
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2019-01-06 17:07:35 -07:00 |
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ca6c1c4b41
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Merge pull request #38 from lammps/master
rebase
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2019-01-06 16:58:33 -07:00 |
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0cc9a445e8
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add parallel dump file info to rerun doc page
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2019-01-04 17:09:11 -07:00 |
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dced4c1fca
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More changes, fixed indentation issues
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2019-01-04 17:03:31 -07:00 |
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