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21200 Commits

Author SHA1 Message Date
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 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 d874e8a2be
remove TAGINT_FORMAT from ntopo styles 2020-06-05 08:45:18 -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 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
Richard Berger d9345a1652
Update Pair BOP 2020-06-04 14:36:25 -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
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 aab4bc8ac2
update fix restrain to use {fmt} and be 64-bit atom id compatible 2020-06-03 23:43:54 -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 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
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
Richard Berger 392a4f4e06
Update AngleTable 2020-06-02 15:28:46 -04:00
Richard Berger 7658d05c73
Add TableFileReader 2020-06-02 15:11:53 -04:00
Richard Berger d478ad2ccb
Refactor PotentialFileReader 2020-06-02 15:11:30 -04:00
Richard Berger 24a0933e2a
Refactor PotentialFileReader 2020-06-02 14:18:11 -04:00
Richard Berger 60f17e7397
Add filesystem utils functions 2020-06-02 14:11:09 -04:00
Axel Kohlmeyer 5c01c5c4af
make internal name for test consistent with external name 2020-06-02 07:41:10 -04:00
Axel Kohlmeyer b9cec30c2b
add test for exceptions with incompatible format 2020-06-01 22:18:45 -04:00
Axel Kohlmeyer c6d04343e3
add tests for custom large integer type conversions 2020-06-01 19:09:27 -04:00
Axel Kohlmeyer 644ef3da4c
add LAMMPS copyright header 2020-06-01 19:08:59 -04:00
Axel Kohlmeyer 005fe9db8b
add initial unit test for {fmt} testing only conversions frequently used by LAMMPS 2020-06-01 17:50:00 -04:00