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21366 Commits

Author SHA1 Message Date
Axel Kohlmeyer dd746f7695
whitespace 2020-06-07 15:59:50 -04:00
Axel Kohlmeyer bbb6f408be
fix syntax issue 2020-06-07 15:56:18 -04:00
Axel Kohlmeyer 4da8ff3d21
avoid division by zero 2020-06-07 15:47:46 -04:00
Axel Kohlmeyer fc1be785fc
port bugfix from fix qtb to fix qbmsst and some output simplification 2020-06-07 15:33:32 -04:00
Axel Kohlmeyer 5c1236084c
correctly compute the size of the maxexchange buffer. we put all fixes into one buffer. 2020-06-07 14:37:20 -04:00
Axel Kohlmeyer db9543ede2
use more common coding patterns, set maxexchange, use correct argument conversion functions 2020-06-07 14:36:41 -04:00
Axel Kohlmeyer cee7cd5fe9
consolidate enumerator for per-atom array data types 2020-06-07 11:44:42 -04:00
Axel Kohlmeyer edc7237f15
more thorough checking if the reaxff force field is consistent. 2020-06-07 10:46:50 -04:00
Axel Kohlmeyer 586f2c00b0
add missing linefeed character 2020-06-07 10:13:35 -04:00
Axel Kohlmeyer 09a005414b
recover compilation of the KIM package 2020-06-06 17:27:10 -04:00
Axel Kohlmeyer 64664d0b18
Merge pull request #2122 from rbberger/refactor-table-reading 
Refactor table reading
 2020-06-06 16:44:57 -04:00
Axel Kohlmeyer 7088746e36
update logs 2020-06-06 11:59:38 -04:00
Axel Kohlmeyer a1afb8e1da
when communicating always communicate global atom ID and convert back 2020-06-06 11:53:50 -04:00
Axel Kohlmeyer d343d2beb1
whitespace and output fixes. 2020-06-06 11:10:32 -04:00
Axel Kohlmeyer 92012ef047
fix permissions 2020-06-06 10:44:09 -04:00
Axel Kohlmeyer 8a71645a4b
must pass the filename, not file pointer to error message 2020-06-06 10:41:42 -04:00
Axel Kohlmeyer 17306c0469
Merge branch 'master' into add-ECO-DF 2020-06-06 10:37:12 -04:00
Axel Kohlmeyer 4e05eaa811
reduce compiler warnings, use new error class and format options 2020-06-06 10:37:06 -04:00
Axel Kohlmeyer 8bfabcab56
update fix orient/eco example to be aligned with LAMMPS conventions 2020-06-06 10:36:35 -04:00
Axel Kohlmeyer 4832de4a76
add to USER-MISC README file 2020-06-06 10:03:21 -04:00
Axel Kohlmeyer 9482f7f834
fix up typesetting of docs, spelling, and integrated into fix command table 2020-06-06 10:01:07 -04:00
Axel Kohlmeyer 890c5fc1be
update src/.gitignore 2020-06-06 10:00:11 -04:00
Axel Kohlmeyer c6abcc8518
must not include installed copies of package files 2020-06-06 09:59:59 -04:00
Richard Berger 2ed8652545
Fix whitespace 2020-06-05 19:15:31 -04:00
Richard Berger 52f5968695
Merge remote-tracking branch 'origin/master' into refactor-table-reading 2020-06-05 19:09:24 -04:00
Axel Kohlmeyer a57a8a879b
Merge pull request #2129 from akohlmey/collected-small-changes 
Collected small changes for the next patch release
 2020-06-05 18:49:47 -04:00
Richard Berger 4f804f58e3
Merge remote-tracking branch 'origin/master' into refactor-table-reading 2020-06-05 16:41:05 -04:00
Axel Kohlmeyer 04d7eacc2f
remove .c_str() in several places because it is no longer neede 2020-06-05 16:40:48 -04:00
Axel Kohlmeyer c7ef89dc4a
Merge branch 'master' into collected-small-changes 2020-06-05 16:40:30 -04:00
Richard Berger 2203e1e9e5
Change next_dvector(n, buf) to next_dvector(buf, n) 2020-06-05 16:40:14 -04:00
Axel Kohlmeyer 12386945d5
Merge pull request #2128 from akohlmey/more-fmtlib-and-string 
Use {fmt}, std::string and utils::logmesg() in more places
 2020-06-05 16:37:38 -04:00
Axel Kohlmeyer 9bf47cd9f3
make KOKKOS library compilation compatible with mode=shared 2020-06-05 13:58:11 -04:00
Richard Berger 8b5469590d
Fix error message in pair_airebo.cpp 2020-06-05 12:25:10 -04:00
Richard Berger 4d99092e37
Fix error message in bond_table.cpp 2020-06-05 12:23:20 -04:00
Richard Berger a42a86c0d2
Remove more c_str() 2020-06-05 12:13:41 -04:00
Richard Berger 7df387f7d5
Merge remote-tracking branch 'origin/master' into refactor-table-reading 2020-06-05 12:09:57 -04:00
Richard Berger cd08dc8425
Simplify by using next_values() helper 2020-06-05 11:57:12 -04:00
Axel Kohlmeyer 78468f41d5
make definition consistent and silence a whole bunch of warnings from recent clang versions 2020-06-05 11:52:06 -04:00
Axel Kohlmeyer f547d66104
Merge branch 'master' into more-fmtlib-and-string 
# Conflicts:
#	src/write_restart.cpp
 2020-06-05 11:13:44 -04:00
Axel Kohlmeyer 863828540a
Merge pull request #2127 from akohlmey/error-using-string-class 
Use std::string in arguments to Error class function
 2020-06-05 11:05:14 -04:00
Axel Kohlmeyer 9ba84f37d7
add workaround for compilation error with MPIIO on windows due to old ROMIO API 2020-06-05 11:03:17 -04:00
vmohles cbd4f59d45 updates "add eco df" 
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
Axel Kohlmeyer ad76f5267b
whitespace fix 2020-06-05 08:54:41 -04:00
Axel Kohlmeyer d874e8a2be
remove TAGINT_FORMAT from ntopo styles 2020-06-05 08:45:18 -04:00
Axel Kohlmeyer 73c6171ad6
get rid of BIGINT_FORMAT and use utils::logmesg() 2020-06-05 08:19:45 -04:00
Axel Kohlmeyer 8ed32f95b3
simplify writing restarts a bit more 2020-06-05 07:31:39 -04:00
Axel Kohlmeyer 8814fc0147
use const char * for compatibility with std::string.c_str() 2020-06-05 07:31:02 -04:00
Axel Kohlmeyer 3e289bbc5e
fixup whitespace 2020-06-04 22:37:32 -04:00
Axel Kohlmeyer 0ee1393955
fix typo 2020-06-04 22:17:50 -04:00
Axel Kohlmeyer 48b7b7d722
fix up change_box and displace_atoms lost atoms error message 2020-06-04 22:09:40 -04:00