256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
42c31227d9
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
17602b4c26
some more include file cleanup.
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include cstdlib where functions like atoi() are used
remove unneeded include statements from headers
2019-06-27 01:02:17 -04:00
6536399fc3
Merge pull request #1476 from uihsnv/log_spacing
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A function logfreq3(), for logarithmic spacing
2019-06-17 14:12:59 -04:00
3e2f3a8058
avoid a case of mixing malloc()/free() with new/delete
2019-06-10 18:22:04 -04:00
3b7c15a8b2
Merging to stay up-to-date
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Merge remote-tracking branch 'lammps_upstream/master' into log_spacing
2019-06-01 10:33:27 +05:30
68d69955d0
fix off-by-one error
2019-05-31 14:38:12 -04:00
02e7dd5716
also allow %e in format variables of suffix
2019-05-30 14:52:26 -04:00
1a5c3c6dcb
add check that allows only %f and %g conversions in variable format strings
2019-05-30 14:46:07 -04:00
c2a200fe85
A function logfreq3(), for logarithmical spacing
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Unlike logfreq(), this also allows for fractional ratios
Resolves #1471
2019-05-26 14:00:21 +05:30
e359e80118
fix bug reported in issue #1410
2019-04-04 22:39:58 -04:00
81dd96f970
print more meaningful error message when trying to access individual data from a local array produced by a compute */local
2019-04-04 12:42:54 -04:00
ba320967a5
fix variable delete bug reported in #1346
2019-02-27 16:08:41 -05:00
7e1f760b72
rename python.h to lmppython.h and correspondingly python.cpp to lmppython.cpp
2019-02-04 14:24:53 -05:00
6f8c544a7d
add option to print_var_error() function to delegate errors to error->one() instead of error->all()
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this change is applied to cases that may happen on individual ranks only, e.g. out-of-range access, division by zero, invalid argument.
2019-01-10 16:50:00 -05:00
09abc0c75a
Fix memory leak in Variable::compute_atom
2018-11-29 00:41:40 -05:00
3508eca337
make sure all local Tree pointers are initialized, either to a newly allocated Tree() or NULL
2018-11-28 18:49:37 -05:00
1fc3b4618c
remove dead code and silence compiler warnings
2018-11-15 16:50:56 -05:00
4d52cb9245
more buffer overflow avoiding through using snprintf()
2018-09-06 09:57:43 -04:00
7a2cb10864
Remove unused variable ( #1076 )
2018-08-24 10:42:08 -06:00
e9bc939098
Fix more unused parameter warnings ( #1076 )
2018-08-23 12:22:44 -06:00
5789ef9128
bug-fix for slope() function in variable
2018-08-03 10:08:02 -06:00
3e79296dcf
Variable style 'string' substitutes variables in definition
2018-06-14 13:10:08 +02:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
ee862d8bf5
replace leading tabs
2018-03-16 12:34:33 -04:00
01cfb710ff
propagate printing variable name with error deeper into the code
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this now covers a large set of cases where the variable name can be printed.
it also is complete for the current code, since no more default arguments are required
2018-01-16 11:31:20 -05:00
3de39c70c1
print variable name with errors only for known variables.
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this makes errors for "anonymous" evaluations (if statement, immediate variables) less confusing.
2018-01-16 11:29:48 -05:00
f37f4f0041
support more cases where the variable name is reported on errors
2018-01-14 17:56:03 -05:00
26917280be
state name of the affected variable in error messages where possible
2018-01-11 15:01:08 -05:00
e3973796ba
fix bug in power operator in LAMMPS variable expressions
2017-07-27 15:51:45 -04:00
2d8bce78a6
Refactor PYTHON package and wrapper classes
2017-04-11 21:22:30 -04:00
7dd60f9737
Fix typos in src files
2017-03-05 21:03:40 -05:00
e364b80724
added length keyword to python command
2016-12-16 10:24:25 -07:00
f9a9e27f5a
add error location propagation to atom->set_mass() and atom->check_mass()
2016-10-26 16:01:40 -04:00
c46be7db62
changes to imbalance weight factors
2016-10-05 10:33:39 -06:00
c3ff8812b3
added XOR operator to variable command
2016-10-03 17:57:33 -06:00
083ff54c0c
small bug fixes
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15527 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-31 20:26:15 +00:00
7bf1d9b40f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15489 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-23 22:17:44 +00:00
0bffc1711e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15435 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-04 16:39:15 +00:00
ef273d3095
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14715 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-03-01 22:56:00 +00:00
d1a65e5f6a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14696 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-03-01 18:22:28 +00:00
4e199dd5bd
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14424 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-01-12 00:12:15 +00:00
b741a77712
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14243 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-11-07 21:03:31 +00:00
354e20f431
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-30 20:04:06 +00:00
448b9f66f0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14058 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-09-24 20:18:19 +00:00
047be536bc
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13983 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-09-02 20:39:55 +00:00
3841dd58ca
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13931 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-21 22:55:12 +00:00
9435c9dcb1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13320 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-27 20:39:27 +00:00
46fd9013a5
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13235 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-17 16:01:48 +00:00
