f4314076ae
address scoping issues, use constexpr for unit constants, modernize
2023-03-20 06:18:17 -04:00
b0e7d9702b
modernize and simplify
2023-03-20 01:02:22 -04:00
2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
69d9c5187e
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
200b4f13c7
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
a0b25acf35
refactor loops using (auto var : container) syntax
2021-10-20 21:58:31 -04:00
b24079fe33
cleaner variant of version check, add directory numbering
2021-09-26 11:24:03 -04:00
18a3728800
Adjust for kim-api bug
2021-09-26 08:36:02 -05:00
8769c0ae98
reformat strings
2021-09-17 22:58:17 -04:00
029fd56c2a
Improve style in response to Axel's suggestions
2021-09-17 20:17:45 -05:00
eb3e8e19c6
use clang-format on kim_init.cpp
2021-09-17 20:14:37 -05:00
2709e06d25
Add log file printing of KIM search directories in 'kim init'
2021-09-17 19:43:54 -05:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
e9e0bb71b6
Use varargs version of Error:all() and Error::one() where applicable
2021-04-25 21:30:51 -04:00
c00887020e
Add support for unpublished KIM potential citations and citation from pair_kim
2021-03-09 10:56:50 -06:00
9503a089ef
adapt kim_init code to use the utils::strfind() and drop using std::regex
2021-02-26 11:20:06 -05:00
0ad39757e2
Cleaning up legacy C-style string processing
...
Most of the C-style strcmp in the code are replaced with string for
simpler/safer/readable alternatives,
2021-02-25 13:55:24 -06:00
3f83adefa5
use a safer utils::strmatch instead of strncmp
2021-02-25 10:00:30 -06:00
7d49773294
updating the kim citation report to lammps conventions
2021-02-25 08:22:36 -06:00
d6380f2fd3
Set the skin and timestep default values
...
Set the skin and timestep default values as 2.0 Angstroms and 1.0
femtosecond for every unit system
2021-02-23 06:12:10 -06:00
c36a52a8f9
clean up and add extra space after comma
2021-02-12 06:16:33 -06:00
c3393cfc4b
update the error messages to 'kim init' and clean up
2021-02-12 06:16:32 -06:00
cf427bcad8
apply utils::strdup() in a few more cases
2021-02-04 17:52:32 -05:00
0f27ba34b0
whitespace
2020-11-30 13:33:09 -05:00
3601be6ceb
Update the list of include statements, for classes derived from Pointers
2020-11-26 10:40:17 -06:00
519fbcbc01
Correct the KIM objects names to be consistent, and fix their white spaces
2020-11-23 08:44:36 -06:00
15ee87fc12
Set the identity of the Log object
...
Set the identity of the Log object associated with different KIM
objects.
2020-11-23 08:44:35 -06:00
47be98ca77
Adding the missing header file
2020-11-10 19:13:53 -06:00
ce5f7b76e8
Remove the error message end dots to be compliant with LAMMPS
2020-11-06 15:42:21 -06:00
720b569790
Clean up the code and improving the error messages
2020-11-06 12:16:16 -06:00
6cb2795de6
Improving the error message in case of failure
2020-11-06 09:27:56 -06:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -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
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
88ddfa4eb0
more IWYU cleanup in packages
2020-09-03 05:20:02 -04:00
bba7e3554c
simplify building aligned mutable parameter trable using fmtlib
2020-07-18 21:42:33 -04:00
5c191e1e6e
fix the return call status
2020-07-17 11:21:25 -05:00
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
78ddce5de1
Replace macro with std::to_string
...
Following the C++ Core Guidelines, Macros must go.
2020-07-16 20:13:40 -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
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
