b92adfaf6f
pointer and style issues
2021-01-31 14:59:10 -05:00
797555b5ce
toward multiple maps
2021-01-28 23:44:02 -05:00
5d2e3b3ecb
direct support for coeff commands
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pair_coeff, bond_coeff, angle_coeff, dihedral_coeff, improper_coeff
2021-01-25 20:08:25 -05:00
c7215b54be
add labelmap function to variable command
2021-01-23 17:28:11 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
f0f933a711
allow forward slash in strings for if statements
2020-10-06 18:44:26 -04:00
8c56f60939
use bigint instead of int for timestep related variable functions to avoid overflows
2020-10-01 09:35:45 -04:00
b350dce573
improve error messages for variables and python commands
2020-09-23 19:02:55 -04:00
4c51a8ae57
move version and num_ver from Universe to LAMMPS and make num_ver an int
2020-09-19 11:37:08 -04:00
0f6a34775c
Merge branch 'master' into symbolic-atom-constants
2020-09-15 17:44:31 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
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The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
9925122cea
more IWYU updates
2020-09-03 00:22:09 -04:00
96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric()
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this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
67a9856e0c
silence compiler warning when converting MAXBIGINT to a double
2020-08-04 19:07:53 -04:00
5b4275002c
Merge branch 'master' into kim_fix
2020-07-20 20:27:41 -04:00
65f9c1abf5
bugfix: reorder instructions
2020-07-17 14:00:16 -04:00
b3bd36947d
add convenience function to allow variable->set() command with a single string argument
2020-07-17 13:57:54 -04:00
2fb6a61f2a
refactor code to make better use of std::string and simplify using changes to Variable class API
2020-07-17 01:23:17 -04:00
63bebf58fd
add convenience function to allow variable->set() command with a single string argument
2020-07-17 00:46:31 -04:00
dd7bc1d34e
use const char * instead of char * so we don't need a cast for string constants
2020-07-17 00:45:58 -04:00
0af7fbe98e
use const char * instead of char * so we don't need a cast for string constants
2020-07-17 00:34:23 -04:00
c37b5e50b1
flag error when trying to compute an average of an empty vector
2020-07-03 22:35:53 -04:00
307f54611f
use doubles to avoid multiple integer overflows in slope() function
2020-07-02 16:43:00 -04:00
91502b8bf6
more simplification
2020-06-26 16:22:19 -04:00
54a8b4e08b
more local buffers removed and file error status added.
2020-06-04 20:14:19 -04:00
dd11fb3964
remove .c_str() and simplify output in several places
2020-06-03 16:37:30 -04:00
23c55b0046
fix "use of class after delete" bug
2020-05-11 16:23:04 -04:00
1192845ad5
avoid segmentation faults in universe/uloop variable increment
2020-03-25 08:19:24 -04:00
21f3f51ea2
better error messages on accessing invalid IDs in variable expressions
2019-08-05 23:17:38 -04:00
a50d57bceb
Merge branch 'master' into improve-include-consistency
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# Conflicts:
# src/utils.cpp
2019-07-19 17:57:58 -04:00
e72aef2a96
more sscanf() return value checking
2019-07-19 12:01:16 -04:00
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
