36126ccb7d
be more verbose in USER-PHONON install script when KSPACE is not installed
2018-05-05 02:14:17 -04:00
eeee2d3026
Merge pull request #803 from jrgissing/fix_bond_react
...
Fix bond react
2018-05-03 14:16:46 -06:00
c8a0689d78
correct typo in converting c-library header includes to c++ styles
2018-05-03 15:44:17 -04:00
28786ef99b
tweak to header file names
2018-05-03 11:49:27 -06:00
749f1ff407
Merge pull request #875 from akohlmey/collected-small-fixes
...
Collected small changes and bug fixes for the next patch release
2018-05-03 11:28:00 -06:00
654fec164d
Merge pull request #881 from akohlmey/cplus-plus-style-includes
...
Replace C-style include files with their C++ equivalents
2018-05-03 11:25:51 -06:00
35294dafbc
Merge pull request #883 from giacomofiorin/colvars-update
...
Fixes to Colvars library (version 2018-04-29)
2018-05-03 11:25:32 -06:00
1fdb010c41
Revert "workaround for ISFINITE() macro to work with the latest KOKKOS library update"
...
This reverts commit f202f1bcf6
2018-05-03 13:08:15 -04:00
07a15a719f
whitespace cleanup
2018-05-03 12:38:24 -04:00
75cffc78c5
updates to quadratic form of SNAP potential
2018-05-03 10:23:50 -06:00
0c005f5cb0
Small fixes to Colvars library
...
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]
2018-05-02 15:03:56 -04:00
ca6f99129d
revert <cinttypes> back to <inttypes.h> as the former seems to require C++-11
2018-04-27 18:39:11 -04:00
0015b15b18
revert <cstdint> back to <stdint.h> as the former seems to require C++-11
2018-04-27 18:25:30 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
f202f1bcf6
workaround for ISFINITE() macro to work with the latest KOKKOS library update
2018-04-27 14:15:32 -04:00
64b08d3ca8
add write_data() support to remaining improper styles.
...
with this commit, write_data() support should be complete.
2018-04-26 16:39:31 -04:00
c7edc6636a
make sure all allocatable class pointers are initialized to NULL
2018-04-26 16:13:19 -04:00
26d22a4b7a
restrain energy must be incremented. bugfix from robert meissner posted to lammps-users
2018-04-26 10:02:42 -04:00
6f9a2245d2
add write_data() support to 4 more dihedral styles, which completes the set
2018-04-23 16:56:19 -04:00
d5ec76290b
patch 20Apr18
2018-04-20 17:22:38 -06:00
836027dbd8
Merge pull request #867 from stanmoore1/kk_tweaks
...
Tweaks to KOKKOS package
2018-04-20 14:35:58 -06:00
5bf8e1bc5b
add ability to retrieve the number of local rows for computes returning local data
...
this is done supporting the combination of type == 2 with style == 0,
i.e. a local scalar, which is not available in C++ (but there one can
access the compute style data member directly. for the python interface,
the pointer is automatically dereferenced and returned as a c_int.
2018-04-19 18:37:15 -04:00
f1ee46cc64
add check to require atom attribute molecule to avoid segfaults, when it is missing
2018-04-19 18:24:19 -04:00
caa990746e
bugfix
...
fixes crash e.g. when building on Ubuntu for Windows
thanks to Márk Jenei (University of Cambridge) for submitting error report
2018-04-18 22:27:12 -06:00
a087813d01
incorporate bugfix for fix ave/correlate/long from jorge ramirez
2018-04-18 07:26:13 -04:00
48e42a4e1e
Merge pull request #824 from jrgissing/write_data-noextra
...
Write_data nofix option
2018-04-13 10:27:21 -06:00
7f9400eadc
Merge pull request #865 from athomps/fix_gcmc_temperature
...
Made ndof dynamic for temperature fixes and computes
2018-04-13 08:44:41 -06:00
1b965d4d3a
Merge pull request #863 from ellio167/kim-update
...
KIM API interface update
2018-04-13 08:43:56 -06:00
49d524e442
Remove unused variables in pair_reaxc_kokkos
2018-04-05 11:58:47 -06:00
3c6102a0c3
Tweak whitespace in Makefile.kokkos_cuda_mpi
2018-04-05 11:49:57 -06:00
4517c85c77
Use reference to improve performance in pair_reaxc_kokkos
2018-04-05 11:47:22 -06:00
aa4f044709
Deallocate views of views in serial to prevent race condition in Kokkos profiling tools
2018-04-05 11:44:19 -06:00
2d4e0fcfd3
purge deleted file in KIM package
2018-04-04 13:24:05 -04:00
e1a17d428f
print the warning about using group all with fix gcmc only from MPI rank 0
2018-04-04 12:26:43 -04:00
12bc84163d
remove or reformulate references to USER-CUDA package, which no longer exists
2018-04-04 11:06:20 -04:00
5221ac2d55
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
af8e258ebb
Revert to previous code without plug-in interface
2018-04-03 17:17:23 -05:00
d1356c1d76
Made ndof dynamic for temperature fixes and computes
2018-04-03 15:07:04 -06:00
3f3bab4e71
Create KIM_LAMMPS_PlugIn.h & related changes
2018-04-02 11:45:35 -05:00
25d2f4b1f6
Update pair_kim for v1.9.4 and versatile linking
...
Use dlopen instead of directly linking to kim-api
library. This will allow for easier distribution
of LAMMPS with support for KIM Models.
2018-04-02 09:39:44 -05:00
7786cb5a4b
patch 30Mar18
2018-03-30 15:21:55 -06:00
a19e8fb269
Merge branch 'master' into resetids
2018-03-30 09:15:24 -06:00
81caeffb38
Merge pull request #855 from lammps/dumpinc
...
new dump_modify refresh and compute displace/atom refresh commands fo…
2018-03-30 09:07:19 -06:00
0984e94c04
Merge pull request #858 from junghans/fix_return
...
MathSpecial::fm_exp: fix return value on ppc64
2018-03-29 08:11:33 -06:00
6dff29bb9c
remove files that were added in error last summer by a pull request
2018-03-28 13:52:07 -04:00
c664f46b31
MathSpecial::fm_exp: fix return value on ppc64
2018-03-28 11:51:04 -06:00
5fd17670b1
new reset_ids command and dump_modify delay option
2018-03-28 11:31:35 -06:00
b37664b44e
squash bug in fix srp that was incorrectly comparing cutoffs for triclinic cells
2018-03-28 10:57:13 -04:00
b5b0f67bcd
Merge pull request #852 from akohlmey/collected-small-bugfixes-and-updates
...
Collected small bugfixes and cleanups
2018-03-27 15:43:57 -06:00
a524d8c193
Merge pull request #854 from lammps/readdump
...
new option *add keep* added to read_dump
2018-03-27 14:39:35 -06:00
