c16e4f241f
replace "leaky" call to putenv() with setenv() on non-windows platforms
2021-04-09 20:37:01 -04:00
a69c5a5cae
fix bugs in shell putenv and getenv style variables. add more unit tests.
2021-04-09 20:19:04 -04:00
0b73ab96d2
avoid replicated code, consolidate variables and element mapping
2021-03-27 12:09:36 -04:00
5ba57fdd44
forgot to delete this line
2021-03-17 00:21:40 -04:00
2dc0b70575
simplify some more code by using utils::strdup()
2021-03-17 00:10:01 -04:00
423772b1fa
avoid strtok() when processing the "partition" command
2021-03-11 06:46:40 -05:00
a119164496
add utf-8 check, substitution, and warning to Input::parse() function
2021-01-25 20:53:59 -05:00
96fa85f61c
alternate implementation of pair/only option (for KOKKOS and GPU)
2020-12-17 22:39:36 -05:00
371b1a80e3
add support for '-in none' for multi-partition runs from the library interface
2020-11-19 18:58:21 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
26ad664079
Avoid string duplication and remove memory leak
2020-09-25 13:44:28 -04:00
0f6a34775c
Merge branch 'master' into symbolic-atom-constants
2020-09-15 17:44:31 -04:00
618b08dcfc
Merge branch 'master' into symbolic-atom-constants
2020-09-15 14:58:13 -04:00
326d9f398c
Merge branch 'master' into iss2345
2020-09-15 14:06:16 -04:00
2f3c73217b
detect if dt has been changed from default and print warning if reset by units command
2020-09-15 10:50:44 -04:00
93a0d4c096
fix up some comments
2020-09-12 14:26:34 -04:00
1597cd5dcb
T2345: After examining comments changed by batch conversion of NULL
...
to nullptr, I've corrected a small number where it seemed clear
that the previous NULL should have been either "NULL" (where the
code is looking for a string with that value), or null char / null byte
(where the comment is talking about the char/byte that terminates
a c-style string).
Also changed 6 places where the batch change had changed 'NULL ptr'
to 'nullptr ptr'. Now they simply say 'nullptr'.
2020-09-12 09:34:39 -06:00
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
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
9f4a991fc5
move over doxygen comments for a few LAMMPS classes
2020-09-08 16:36:29 -04:00
a4a1f7e848
more IWYU cleanup
2020-09-02 23:49:17 -04:00
f88f4cd60e
more include file updates
2020-09-02 21:44:04 -04:00
96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric()
...
this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
741a1d1fc9
move Input::expand_args() to utils::expand_args()
2020-08-29 18:32:10 -04:00
da66516dec
use references when creating styles
2020-07-13 09:40:58 -04:00
f8ad39e7d1
simplify fix generation for package commands
2020-07-12 21:40:22 -04:00
207232c1a3
avoid illegal free()
2020-07-11 13:12:50 -04:00
d0c544224f
avoid exception when having a command fail due to an empty string
2020-07-11 13:06:31 -04:00
f1abfe2411
avoid segfault when calling the log command without arguments
2020-07-06 10:25:37 -04:00
83d58ba57d
we may not use "suffix on" before a suffix is defined. switching back to a non-hybrid suffix must set suffix2 to NULL
2020-07-06 00:10:43 -04:00
84ec2cc39b
simplify more code with std::string and fmtlib
2020-06-25 23:13:28 -04:00
e4a3a518f7
more use of fmtlib and std::string
2020-06-25 22:50:38 -04:00
7ace10238d
change interface to Input::write_echo() to accept const std::string
2020-06-11 10:23:44 -04:00
54a8b4e08b
more local buffers removed and file error status added.
2020-06-04 20:14:19 -04:00
62ee8d41f3
get rid of local buffers and snprinf()
2020-06-04 16:41:24 -04:00
dd11fb3964
remove .c_str() and simplify output in several places
2020-06-03 16:37:30 -04:00
1930a8fd00
make some more use of {fmt} in lammps.cpp
2020-05-27 05:29:42 -04:00
649a8cc01a
Fix typo
2020-03-14 13:57:48 +09:00
02e6ce32ea
Add Kokkos version of minimize
2019-08-28 09:41:15 -06:00
6833d6def6
Merge branch 'master' into kim-simulator-models
...
# Resolved Conflicts:
# src/KIM/kim_query.cpp
# src/KIM/pair_kim.cpp
2019-07-29 20:43:10 -04:00
ea4107c4b4
add write_echo() method to Input class for logging implicit commands where the echo command would send explicit ones
2019-07-29 16:36:57 -04:00
06dcc9e283
Merge branch 'master' into improve-include-consistency
...
# Conflicts:
# src/USER-MESO/atom_vec_tdpd.cpp
2019-07-09 14:50:00 -04:00
c00f2adb42
Merge pull request #1544 from akohlmey/collected-small-fixes
...
Collected small changes and bugfixes for the next patch release
2019-07-05 20:33:55 -04:00
256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
6fc5810bb4
with the refactored include handling we can allow include in if/then/else
2019-07-02 01:31:19 -04:00
b727f0b126
Merge pull request #1537 from akohlmey/refactor-input-file-handling
...
Refactor input file processing flow of control
2019-07-01 17:28:15 -04:00
62bddd47ee
limit number of nested include file levels to 16
2019-07-01 00:01:41 -04:00
96744c4933
more include file cleanup
2019-06-30 15:53:17 -04:00
13237155c8
make processing of Input::file(const char* filename) more like processing an include file
2019-06-24 14:24:54 -04:00
7f26862f98
simplify nested include file handling
...
# Conflicts:
# src/input.h
2019-06-24 14:16:51 -04:00
