a9d1932032
update singularity definition files to include kim-api packages
2020-06-07 16:11:26 -04:00
dd746f7695
whitespace
2020-06-07 15:59:50 -04:00
bbb6f408be
fix syntax issue
2020-06-07 15:56:18 -04:00
4da8ff3d21
avoid division by zero
2020-06-07 15:47:46 -04:00
fc1be785fc
port bugfix from fix qtb to fix qbmsst and some output simplification
2020-06-07 15:33:32 -04:00
5c1236084c
correctly compute the size of the maxexchange buffer. we put all fixes into one buffer.
2020-06-07 14:37:20 -04:00
db9543ede2
use more common coding patterns, set maxexchange, use correct argument conversion functions
2020-06-07 14:36:41 -04:00
cee7cd5fe9
consolidate enumerator for per-atom array data types
2020-06-07 11:44:42 -04:00
edc7237f15
more thorough checking if the reaxff force field is consistent.
2020-06-07 10:46:50 -04:00
586f2c00b0
add missing linefeed character
2020-06-07 10:13:35 -04:00
09a005414b
recover compilation of the KIM package
2020-06-06 17:27:10 -04:00
64664d0b18
Merge pull request #2122 from rbberger/refactor-table-reading
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Refactor table reading
2020-06-06 16:44:57 -04:00
7088746e36
update logs
2020-06-06 11:59:38 -04:00
a1afb8e1da
when communicating always communicate global atom ID and convert back
2020-06-06 11:53:50 -04:00
d343d2beb1
whitespace and output fixes.
2020-06-06 11:10:32 -04:00
92012ef047
fix permissions
2020-06-06 10:44:09 -04:00
8a71645a4b
must pass the filename, not file pointer to error message
2020-06-06 10:41:42 -04:00
17306c0469
Merge branch 'master' into add-ECO-DF
2020-06-06 10:37:12 -04:00
4e05eaa811
reduce compiler warnings, use new error class and format options
2020-06-06 10:37:06 -04:00
8bfabcab56
update fix orient/eco example to be aligned with LAMMPS conventions
2020-06-06 10:36:35 -04:00
4832de4a76
add to USER-MISC README file
2020-06-06 10:03:21 -04:00
9482f7f834
fix up typesetting of docs, spelling, and integrated into fix command table
2020-06-06 10:01:07 -04:00
890c5fc1be
update src/.gitignore
2020-06-06 10:00:11 -04:00
c6abcc8518
must not include installed copies of package files
2020-06-06 09:59:59 -04:00
2ed8652545
Fix whitespace
2020-06-05 19:15:31 -04:00
52f5968695
Merge remote-tracking branch 'origin/master' into refactor-table-reading
2020-06-05 19:09:24 -04:00
a57a8a879b
Merge pull request #2129 from akohlmey/collected-small-changes
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Collected small changes for the next patch release
2020-06-05 18:49:47 -04:00
4f804f58e3
Merge remote-tracking branch 'origin/master' into refactor-table-reading
2020-06-05 16:41:05 -04:00
04d7eacc2f
remove .c_str() in several places because it is no longer neede
2020-06-05 16:40:48 -04:00
c7ef89dc4a
Merge branch 'master' into collected-small-changes
2020-06-05 16:40:30 -04:00
2203e1e9e5
Change next_dvector(n, buf) to next_dvector(buf, n)
2020-06-05 16:40:14 -04:00
12386945d5
Merge pull request #2128 from akohlmey/more-fmtlib-and-string
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Use {fmt}, std::string and utils::logmesg() in more places
2020-06-05 16:37:38 -04:00
9bf47cd9f3
make KOKKOS library compilation compatible with mode=shared
2020-06-05 13:58:11 -04:00
8b5469590d
Fix error message in pair_airebo.cpp
2020-06-05 12:25:10 -04:00
4d99092e37
Fix error message in bond_table.cpp
2020-06-05 12:23:20 -04:00
a42a86c0d2
Remove more c_str()
2020-06-05 12:13:41 -04:00
7df387f7d5
Merge remote-tracking branch 'origin/master' into refactor-table-reading
2020-06-05 12:09:57 -04:00
cd08dc8425
Simplify by using next_values() helper
2020-06-05 11:57:12 -04:00
78468f41d5
make definition consistent and silence a whole bunch of warnings from recent clang versions
2020-06-05 11:52:06 -04:00
f547d66104
Merge branch 'master' into more-fmtlib-and-string
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# Conflicts:
# src/write_restart.cpp
2020-06-05 11:13:44 -04:00
863828540a
Merge pull request #2127 from akohlmey/error-using-string-class
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Use std::string in arguments to Error class function
2020-06-05 11:05:14 -04:00
9ba84f37d7
add workaround for compilation error with MPIIO on windows due to old ROMIO API
2020-06-05 11:03:17 -04:00
cbd4f59d45
updates "add eco df"
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We think we followed all your requests/advice/suggestions (thanks!). We were unable to compile the current master (!) on Ubuntu and MacOS unless we added -std=c++11 to the Makefile(s) compiler flags. Note that this is NOT related to this pull request / the ECO Force. With this compiler flag, the current master works well with the fix_orient_eco (now renamed). The fix has been moved to USER-MISC (but we hope to get it to MISC later). We can't "make style_check ", but we have added our command to commands_fix.rst. We don't know GitHub well enough, so we don't know how to make sure that the PR #2122 was already included in the master, which we downloaded today.
2020-06-05 14:57:59 +02:00
ad76f5267b
whitespace fix
2020-06-05 08:54:41 -04:00
d874e8a2be
remove TAGINT_FORMAT from ntopo styles
2020-06-05 08:45:18 -04:00
73c6171ad6
get rid of BIGINT_FORMAT and use utils::logmesg()
2020-06-05 08:19:45 -04:00
8ed32f95b3
simplify writing restarts a bit more
2020-06-05 07:31:39 -04:00
8814fc0147
use const char * for compatibility with std::string.c_str()
2020-06-05 07:31:02 -04:00
3e289bbc5e
fixup whitespace
2020-06-04 22:37:32 -04:00
0ee1393955
fix typo
2020-06-04 22:17:50 -04:00
