e789bf8925
use temporary vector container to avoid explicit delete[]
2021-08-07 10:04:49 -04:00
93465f98d8
improve error message
2021-08-06 13:55:53 -04:00
878795e64a
bulk rename of remaining USER- packages
2021-06-29 20:12:59 -04:00
1dc25b0e10
rename USER-OMP to OPENMP
2021-06-29 17:48:22 -04:00
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
d2cdb318ab
apply new logmesg() overload to a bunch of cases.
2021-04-21 23:38:45 -04:00
a4e2255c87
Avoid memory leak in case of errors/exceptions in add_fix
2021-04-20 14:31:11 -04:00
a5ce7c1ac9
better checks for valid data
2021-03-18 18:03:26 -04:00
03793d5e4d
simplify
2021-03-18 17:23:25 -04:00
fbb3bb14af
synchronize interface to managing computes in Modify with that of fixes
...
- add find_compute_by_style()
- add delete_compute(int)
2021-03-18 17:08:49 -04:00
eb90fcecb1
simplify using utils::strdup()
2021-03-16 09:39:45 -04:00
33939a0e26
Merge branch 'master' into thermo-energy
...
# Conflicts:
# doc/src/fix_ti_spring.rst
# src/RIGID/fix_rigid_small.cpp
# src/fix_langevin.cpp
# src/fix_temp_berendsen.cpp
# src/fix_temp_csld.cpp
# src/fix_temp_csvr.cpp
# src/fix_temp_rescale.cpp
# src/thermo.cpp
2021-02-08 15:24:29 -05:00
5196926c28
remove meaningless typecast
2021-02-02 14:36:37 -05:00
48f15e485d
put consistent definition of INVOKED_* constants as enumerator into compute.h
2021-01-31 20:13:47 -05:00
20650dc7ce
more changes
2021-01-21 12:16:39 -07:00
2c1b6adce3
change virial_atom to virial_peratom
2021-01-21 12:00:16 -07:00
6e3b9307a4
remove ecouple variable from Fix
2021-01-21 11:56:33 -07:00
f54fd8fa72
intial refactoring of THERMO_ENERGY mask
2021-01-21 10:31:53 -07:00
382ade15fe
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
6e64ce7228
add Modify::replace_fix() convenience function
2020-11-01 16:05:41 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
cebf6d33ba
Merge pull request #2358 from eagunn/iss2345
...
Replace instances of NULL with nullptr
2020-09-15 17:41:24 -04:00
0183e999c9
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -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
45f80f4f06
more include file updates found by iwyu
2020-09-02 22:52:22 -04:00
a0aca4cee4
improve error message
2020-08-19 15:08:04 -04:00
da66516dec
use references when creating styles
2020-07-13 09:40:58 -04:00
df29364be8
simplify find/delete fix/compute functions in modify.cpp
2020-06-28 18:39:19 -04:00
1ea0eca2a5
add convenience functions to modify to simplify creation of fixes and computes
2020-06-26 14:49:53 -04:00
f2a4d12f7e
more output simplification with fmtlib, std::string, and utils::logmesg()
2020-06-25 23:48:17 -04:00
e4a3a518f7
more use of fmtlib and std::string
2020-06-25 22:50:38 -04:00
63eab6e6d8
Merge branch 'master' into patch-1
2020-06-24 10:09:05 -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
a6d2ae2ee0
implement restart_reset flag for fixes in restart_global list
2020-05-27 12:44:05 -05:00
88bf503451
Merge from master
2020-04-30 08:17:05 -06:00
ed9c8b4ea0
reset Modify::n_timeflag in post_run() so we won't skip computes defined between runs
2020-02-11 00:30:09 -05:00
23b7adc9b2
we must defer to Modify::addstep_compute_all() if Modify::addstep_compute() if n_timeflag has not been set
2020-02-11 00:06:41 -05:00
b3a7aa6541
correct whitespace issue
2020-01-22 17:48:50 -05:00
d8ef5f6991
added internal fix dummy command to enable more control of fix ordering
2019-11-05 12:57:34 -07:00
22288e06b7
Merge branch 'master' into fix-compiler-warnings
2019-10-25 14:07:50 -04:00
dcb1b6500b
allow regexp matches for Modify::find_fix_by_style() and consolidate usage of searching for fixes
2019-10-18 06:59:27 -04:00
cad6293078
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
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
256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
96744c4933
more include file cleanup
2019-06-30 15:53:17 -04:00
483353a017
Merge remote-tracking branch 'lammps/master' into kim-simulator-models
2019-06-24 15:35:06 -05:00
