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
...
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
...
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
aab4bc8ac2
update fix restrain to use {fmt} and be 64-bit atom id compatible
2020-06-03 23:43:54 -04:00
00fd82016c
simplify Domain::print_box()
2020-06-03 22:52:49 -04:00
fc216edf10
simplify create/delete_atoms/bonds
2020-06-03 22:36:51 -04:00
ef190962b8
simplify deprecated styles
2020-06-03 22:14:38 -04:00
c0fb794848
update load balancing output to use utils::logmesg() and {fmt}
2020-06-03 21:21:58 -04:00
9297211b06
fix style issue
2020-06-03 16:58:08 -04:00
dd11fb3964
remove .c_str() and simplify output in several places
2020-06-03 16:37:30 -04:00
9f3f53cc6b
convert Error class to accept 'const std::string &' instead of 'const char *'
2020-06-03 15:43:05 -04:00
3c6ce73ccf
Remove unused define
2020-06-03 15:10:22 -04:00
1247096680
Add missing OMP version of Pair Tersoff ZBL
2020-06-03 15:09:33 -04:00
98e2e34a36
fix division by zero issue in pair style bop
2020-06-03 14:12:42 -04:00
c81aca3509
Update fix_eco_force.h
2020-06-03 19:48:22 +02:00
df11b2b3ad
Update fix_eco_force.cpp
2020-06-03 19:47:28 +02:00
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
08a6efe6b1
Update fix_eco_force.rst
2020-06-03 12:32:05 +02:00
aacb964888
Parsing of process variable in fix controller corrected
2020-06-03 11:25:45 +02:00
91e8469389
Update DihedralTable
2020-06-02 19:06:25 -04:00
185eeaea8b
Add missing try-catch
2020-06-02 18:37:04 -04:00
18bb4bfdc2
Merge remote-tracking branch 'akohlmey/unit-test-updates' into refactor-table-reading
2020-06-02 18:24:23 -04:00
2fd3d21414
add tests for pair style table
2020-06-02 17:12:52 -04:00
5688fd41bb
Remove trailing whitespace
2020-06-02 16:43:41 -04:00
352cea3957
Remove unused import
2020-06-02 16:23:36 -04:00
95e12ccb73
Update PairTable
2020-06-02 16:11:36 -04:00
a80c80c77e
Add type information for table potentials
2020-06-02 16:08:49 -04:00
