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21183 Commits

Author SHA1 Message Date
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 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
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
Axel Kohlmeyer 62ee8d41f3
get rid of local buffers and snprinf() 2020-06-04 16:41:24 -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
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
Axel Kohlmeyer 481d3cb219
avoid using a local buffer and snprintf() 2020-06-04 11:21:25 -04:00
Axel Kohlmeyer 75e4cff44a
simplify communication cutoff warnings 2020-06-04 11:13:21 -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
Axel Kohlmeyer 9f3f53cc6b
convert Error class to accept 'const std::string &' instead of 'const char *' 2020-06-03 15:43:05 -04:00
Axel Kohlmeyer 9e8ce240a0
Merge pull request #2124 from sachu92/fix_controller_process_variable_fix 
Parsing of process variable in fix controller corrected
 2020-06-03 13:44:24 -04:00
Sachin Krishnan TV aacb964888 Parsing of process variable in fix controller corrected 2020-06-03 11:25:45 +02:00
Axel Kohlmeyer 981cfd42f6
Merge pull request #2120 from lammps/next_lammps_version 
Update version strings for the next patch release
 2020-06-01 15:08:09 -04:00
Axel Kohlmeyer 5193ee7035
Merge pull request #2106 from jrgissing/bond/react-molecule-fragment-support 
Bond/react: molecule fragment support
 2020-06-01 14:42:14 -04:00
Axel Kohlmeyer 1ca236da7e
Merge pull request #2119 from akohlmey/more-test-files 
More unit test files
 2020-06-01 10:21:23 -04:00
Axel Kohlmeyer b81826131b
Merge branch 'master' into bond/react-molecule-fragment-support 2020-05-31 16:34:41 -04:00
Axel Kohlmeyer 09ce0d1198
rephrase to use more common term 2020-05-31 16:33:37 -04:00
Axel Kohlmeyer e449cdf924
Merge pull request #2103 from lammps/add-fmt-lib 
Use {fmt} in LAMMPS to simplify formatted output
 2020-05-31 12:02:15 -04:00
Axel Kohlmeyer acf280811a
step version strings for next patch release 2020-05-31 11:14:50 -04:00
Axel Kohlmeyer 7ab55a868f
remove unneeded justification marker 2020-05-31 10:45:32 -04:00
Axel Kohlmeyer 88cedc2784
add a bunch of tests for utils::strmatch() 2020-05-31 10:36:44 -04:00
Axel Kohlmeyer 4a21ad7b3d
expand tests for valid and invalid numbers 2020-05-31 10:14:09 -04:00
Axel Kohlmeyer f5be01e4f1
sync with header 2020-05-31 10:05:39 -04:00
Axel Kohlmeyer 89bffb2ee9
add extra parenthesis to indicate that assignment is intentional in logical expression 2020-05-31 10:05:22 -04:00
Axel Kohlmeyer 4f169e99e6
silence compiler warnings: const has no effect on return type 2020-05-31 09:49:22 -04:00
Axel Kohlmeyer ee90796679
Merge branch 'master' into add-fmt-lib 
# Conflicts:
#	src/lammps.cpp
#	src/utils.cpp
 2020-05-31 09:45:54 -04:00
Axel Kohlmeyer 7ebad52727
add tests for a bunch of coulomb only pair styles 2020-05-31 09:26:54 -04:00