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21366 Commits

Author SHA1 Message Date
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
Axel Kohlmeyer 9f3f53cc6b
convert Error class to accept 'const std::string &' instead of 'const char *' 2020-06-03 15:43:05 -04:00
Richard Berger 3c6ce73ccf
Remove unused define 2020-06-03 15:10:22 -04:00
Richard Berger 1247096680
Add missing OMP version of Pair Tersoff ZBL 2020-06-03 15:09:33 -04:00
Axel Kohlmeyer 98e2e34a36
fix division by zero issue in pair style bop 2020-06-03 14:12:42 -04:00
vmohles c81aca3509 Update fix_eco_force.h 2020-06-03 19:48:22 +02:00
vmohles df11b2b3ad Update fix_eco_force.cpp 2020-06-03 19:47:28 +02:00
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
vmohles 08a6efe6b1 Update fix_eco_force.rst 2020-06-03 12:32:05 +02:00
Sachin Krishnan TV aacb964888 Parsing of process variable in fix controller corrected 2020-06-03 11:25:45 +02:00
Richard Berger 91e8469389
Update DihedralTable 2020-06-02 19:06:25 -04:00
Richard Berger 185eeaea8b
Add missing try-catch 2020-06-02 18:37:04 -04:00
Richard Berger 18bb4bfdc2
Merge remote-tracking branch 'akohlmey/unit-test-updates' into refactor-table-reading 2020-06-02 18:24:23 -04:00
Axel Kohlmeyer 2fd3d21414
add tests for pair style table 2020-06-02 17:12:52 -04:00
Richard Berger 5688fd41bb
Remove trailing whitespace 2020-06-02 16:43:41 -04:00
Richard Berger 352cea3957
Remove unused import 2020-06-02 16:23:36 -04:00
Richard Berger 95e12ccb73
Update PairTable 2020-06-02 16:11:36 -04:00
Richard Berger a80c80c77e
Add type information for table potentials 2020-06-02 16:08:49 -04:00
Richard Berger d6e062d0b9
Update BondTable 2020-06-02 15:42:23 -04:00