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
48b7b7d722
fix up change_box and displace_atoms lost atoms error message
2020-06-04 22:09:40 -04:00
923e740872
get rid of more BIGINT_FORMAT macros
2020-06-04 22:07:47 -04:00
c02c352ca2
use {fmt} to write out atomic data
2020-06-04 21:56:00 -04:00
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
54a8b4e08b
more local buffers removed and file error status added.
2020-06-04 20:14:19 -04:00
4a6d3bc0e0
Move common potentials opening code to utils
2020-06-04 17:18:28 -04:00
62ee8d41f3
get rid of local buffers and snprinf()
2020-06-04 16:41:24 -04:00
7ab65c05da
Simplify Pair COMB3
2020-06-04 16:29:15 -04:00
8689b31bca
Add convenience method next_values
2020-06-04 16:27:27 -04:00
57821c7bea
Add missing error message
2020-06-04 16:26:22 -04:00
e5263e502d
Fix bug in next_dvector
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It did not ignore comment lines
2020-06-04 16:24:48 -04:00
6c41c2f69d
Make Tokenizers movable
2020-06-04 16:23:46 -04:00
4b58e33b1e
remove local buffer for error message in Force class
2020-06-04 15:24:10 -04:00
ad15385f4c
convert code in Info to use {fmt} and string
2020-06-04 15:21:57 -04:00
b27ef02bc2
no local buffers and snprintf() in a bunch of style creation functions
2020-06-04 14:36:56 -04:00
d9345a1652
Update Pair BOP
2020-06-04 14:36:25 -04:00
c22aee142d
remove unused variable
2020-06-04 13:31:30 -04:00
2777d37a61
remove local buffers and snprintf() for file open error messages.
2020-06-04 13:30:44 -04:00
47888b587a
add convenience function to get the output of strerror(errno) as c++ string
2020-06-04 12:01:02 -04:00
b2c4cce826
Update PairAirebo
2020-06-04 11:31:35 -04:00
481d3cb219
avoid using a local buffer and snprintf()
2020-06-04 11:21:25 -04:00
34ff7aa1fe
Add convenience functions to PotentialFileReader
2020-06-04 11:18:33 -04:00
9291d2a9d7
Simplify count_words, add trim_and_count_words
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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
75e4cff44a
simplify communication cutoff warnings
2020-06-04 11:13:21 -04:00
98f8b9632d
avoid division by zero when reading tersoff potentials with powern == 0.0
2020-06-04 11:01:56 -04:00
97e69abcda
get rid of snprintf() and local buffers in atom style creation
2020-06-04 10:45:24 -04:00
