jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
21,334 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

21334 Commits

Author SHA1 Message Date
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
Axel Kohlmeyer 923e740872
get rid of more BIGINT_FORMAT macros 2020-06-04 22:07:47 -04:00
Axel Kohlmeyer c02c352ca2
use {fmt} to write out atomic data 2020-06-04 21:56:00 -04:00
Axel Kohlmeyer 439eee3b86
get rid of BIGINT_FORMAT and use std::string.replace() to expand time step in data and restart file names 2020-06-04 21:38:00 -04:00
Axel Kohlmeyer 54a8b4e08b
more local buffers removed and file error status added. 2020-06-04 20:14:19 -04:00
Richard Berger 4a6d3bc0e0
Move common potentials opening code to utils 2020-06-04 17:18:28 -04:00
Axel Kohlmeyer 62ee8d41f3
get rid of local buffers and snprinf() 2020-06-04 16:41:24 -04:00
Richard Berger 7ab65c05da
Simplify Pair COMB3 2020-06-04 16:29:15 -04:00
Richard Berger 8689b31bca
Add convenience method next_values 2020-06-04 16:27:27 -04:00
Richard Berger 57821c7bea
Add missing error message 2020-06-04 16:26:22 -04:00
Richard Berger e5263e502d
Fix bug in next_dvector 
It did not ignore comment lines
 2020-06-04 16:24:48 -04:00
Richard Berger 6c41c2f69d
Make Tokenizers movable 2020-06-04 16:23:46 -04:00
Axel Kohlmeyer 4b58e33b1e
remove local buffer for error message in Force class 2020-06-04 15:24:10 -04:00
Axel Kohlmeyer ad15385f4c
convert code in Info to use {fmt} and string 2020-06-04 15:21:57 -04:00
Axel Kohlmeyer b27ef02bc2
no local buffers and snprintf() in a bunch of style creation functions 2020-06-04 14:36:56 -04:00
Richard Berger d9345a1652
Update Pair BOP 2020-06-04 14:36:25 -04:00
Axel Kohlmeyer c22aee142d
remove unused variable 2020-06-04 13:31:30 -04:00
Axel Kohlmeyer 2777d37a61
remove local buffers and snprintf() for file open error messages. 2020-06-04 13:30:44 -04:00
Axel Kohlmeyer 47888b587a
add convenience function to get the output of strerror(errno) as c++ string 2020-06-04 12:01:02 -04:00
Richard Berger b2c4cce826
Update PairAirebo 2020-06-04 11:31:35 -04:00
Axel Kohlmeyer 481d3cb219
avoid using a local buffer and snprintf() 2020-06-04 11:21:25 -04:00
Richard Berger 34ff7aa1fe
Add convenience functions to PotentialFileReader 2020-06-04 11:18:33 -04:00
Richard Berger 9291d2a9d7
Simplify count_words, add trim_and_count_words 
The original count_words function (before it was put into utils::) also trimmed
comments. For compatibility this behaviour was retained at first. However, due
to the name the trimming is not immediatly apparent and many times not
wanted.

Therefore, this commit replaces count_words with an implementation that
just does what it says. If a comment should be trimmed there is a
trim_comment function. For convenience, a trim_and_count_words function was
added and is now used where the old behaviour was needed.
 2020-06-04 11:13:37 -04:00
Axel Kohlmeyer 75e4cff44a
simplify communication cutoff warnings 2020-06-04 11:13:21 -04:00
Axel Kohlmeyer 98f8b9632d
avoid division by zero when reading tersoff potentials with powern == 0.0 2020-06-04 11:01:56 -04:00
Axel Kohlmeyer 97e69abcda
get rid of snprintf() and local buffers in atom style creation 2020-06-04 10:45:24 -04:00
Axel Kohlmeyer aab4bc8ac2
update fix restrain to use {fmt} and be 64-bit atom id compatible 2020-06-03 23:43:54 -04:00
Axel Kohlmeyer 00fd82016c
simplify Domain::print_box() 2020-06-03 22:52:49 -04:00
Axel Kohlmeyer fc216edf10
simplify create/delete_atoms/bonds 2020-06-03 22:36:51 -04:00
Axel Kohlmeyer ef190962b8
simplify deprecated styles 2020-06-03 22:14:38 -04:00
Axel Kohlmeyer c0fb794848
update load balancing output to use utils::logmesg() and {fmt} 2020-06-03 21:21:58 -04:00
Axel Kohlmeyer 9297211b06
fix style issue 2020-06-03 16:58:08 -04:00
Axel Kohlmeyer dd11fb3964
remove .c_str() and simplify output in several places 2020-06-03 16:37:30 -04:00