adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
29a7d598ac
update formatting style to be more consistent
2020-09-21 02:04:58 -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
93a0d4c096
fix up some comments
2020-09-12 14:26:34 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
...
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
bb7447363c
more include cleanup and IWYU tweaks
2020-09-04 07:22:39 -04:00
2e0af2fdce
some more second pass cleanup
2020-09-04 00:46:23 -04:00
88ddfa4eb0
more IWYU cleanup in packages
2020-09-03 05:20:02 -04:00
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
fcd0b9f78f
move Force::bounds() and Force::boundsbig() to utils.
2020-08-29 18:23:03 -04:00
a53ee5664e
silence compiler warnings about signed vs. unsigned ints
2020-08-18 15:51:06 -04:00
0d2a280397
silence compiler warnings
2020-08-13 15:46:00 -04:00
419404a9b5
Update the KIM error messages
2020-07-19 09:24:01 -05:00
c215278ad1
Update the KIM error messages
2020-07-19 08:41:52 -05:00
c73f8a5500
Update the KIM error messages
2020-07-19 08:13:03 -05:00
c844de03ef
Update the KIM error messages
2020-07-19 08:08:30 -05:00
5fec11a0db
Update the KIM error messages
2020-07-19 08:04:13 -05:00
0246feb1c2
Merge branch 'kim_fix' of github.com:yafshar/lammps into kim_fix
2020-07-18 20:47:28 -05:00
bba7e3554c
simplify building aligned mutable parameter trable using fmtlib
2020-07-18 21:42:33 -04:00
c1a650d50d
Update the error messages
...
Update the error messages and removing an extra Error word at the
start of each message.
2020-07-18 20:00:11 -05:00
610fea20dd
clean up the code
2020-07-18 19:14:00 -05:00
5c191e1e6e
fix the return call status
2020-07-17 11:21:25 -05:00
a0bfe932b5
quote argument that needs to be kept intact
2020-07-17 10:08:26 -04:00
5fe83755b8
start tester tool for KIM commands
2020-07-17 02:23:48 -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
4743bf4ea0
silence compiler warning
2020-07-17 00:27:03 -04:00
74c9c15589
simplify and get rid of strtok()
2020-07-17 00:08:07 -04:00
5df8be2ca4
Replace macro with std::to_string
...
Following the C++ Core Guidelines, Macros must go.
2020-07-16 20:21:12 -05:00
1b0f35c241
Replace macro with std::to_string
...
Following the C++ Core Guidelines, Macros must go.
2020-07-16 20:19:51 -05:00
168fe438a5
Replace macro with std::to_string
...
Following the C++ Core Guidelines, Macros must go.
2020-07-16 20:17:59 -05:00
78ddce5de1
Replace macro with std::to_string
...
Following the C++ Core Guidelines, Macros must go.
2020-07-16 20:13:40 -05:00
08dd79b1ce
Clean up the code
2020-07-16 20:09:17 -05:00
dbbc60b4b8
Clean up the code
2020-07-16 20:04:55 -05:00
dff117fe53
Clean up the code
2020-07-16 20:02:26 -05:00
f163477d3a
Clean up the code
2020-07-16 20:00:09 -05:00
54b47212a1
Clean up the code & replace tabs with white spaces
2020-07-16 19:56:22 -05:00
81f8590df1
Clean up the code
2020-07-16 19:49:22 -05:00
96615ea97e
Clean up the code
2020-07-16 19:47:31 -05:00
91f97fa74c
Remove the previously created KIM log file.
2020-07-16 19:23:51 -05:00
882210613e
Fix the write_log_cite interface.
...
Fix the interface by correcting the data type. The `model_name`
variable is a `char *` and not a `string`.
2020-07-16 19:20:30 -05:00
e5d532c2c1
simplify and make more readable using utils:: functions
2020-07-13 18:59:21 -04:00
46675361a6
remove unused class members
2020-07-13 18:58:35 -04:00
66274e7863
Update pair_kim.cpp so settings() may come before box is defined
...
Addresses #2215
2020-07-12 14:23:47 -05:00
83291fdd67
may not use pair_style kim before box is defined
...
NOTE: this will not happen when the kim_init and kim_interactions commands are used.
2020-07-11 18:07:25 -04:00
11099bb3f7
silence compiler warnings
2020-07-04 19:23:06 -04:00
3a0ae83c96
apply simplifications to standard packages
2020-06-29 00:06:28 -04:00
505cc1036f
refactor KIM package code for using {fmt} and std::string
2020-06-11 13:25:41 -04:00
09a005414b
recover compilation of the KIM package
2020-06-06 17:27:10 -04:00
dd11fb3964
remove .c_str() and simplify output in several places
2020-06-03 16:37:30 -04:00
4d237f6640
Explicitly set the pValue pointer to NULL.
...
PyTuple_SetItem “steals” a reference to pValue, but
does not set it to NULL after dereferencing it. It
causes segmentation fault when running lammps on some
systems and on multiple processors since it is trying
to decrement the reference count for an object which
does not exist.
2020-05-27 09:29:18 -05:00
