8e6b0425f7
apply clang-format
2022-05-14 18:01:34 -04:00
cfc4dcea3d
must quote keyword data to avoid issues parsing the YAML data
2022-04-28 07:34:23 -04:00
69d9c5187e
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
ce67cb0ca1
first stab at implementing dump_modify colname
2022-04-01 07:41:13 -04:00
4042a52db1
rename header keyword to colname
2022-03-31 21:58:35 -04:00
e3611c5d73
add support for custom keywords with thermo output
2022-03-31 17:26:46 -04:00
a208f1fc39
minor tweak to one style thermo output for keeping columns straight
2022-03-23 10:48:15 -04:00
4c1a6d7ecf
tweak settings for thermo style "one"
2022-03-21 14:44:07 -04:00
74103b141a
enable and apply clang-format
2022-03-19 18:03:29 -04:00
a4d2062865
reduce redundant code with helper functions and simplify by using std::string
2022-03-19 18:01:12 -04:00
f5ebfbf90b
refactor thermo output processing and add new yaml thermo style
2022-03-19 16:39:09 -04:00
a9eae51d27
print name of non-existent compute/fix/variable in error message
2022-03-05 14:31:24 -05:00
a2ff443838
Use utils::flush_buffers() in error.cpp and thermo.cpp
2022-02-04 18:00:47 -05:00
2e362b1f3f
use get_(fix|compute)_by_id() instead of find_(fix|compute)()
2021-10-20 06:56:46 -04:00
f80259dfae
some applications of the new function
2021-09-19 19:05:40 -04:00
ea34571da1
avoid 32-bit integer overflow
2021-09-07 01:12:24 -04:00
2eff15d1e6
move data type enum to header so it can be used in dump netcdf
2021-07-18 17:41:14 -04:00
b8236c6402
improve error messages by printing unrecognized property
2021-06-08 11:19:21 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d8291eea7b
Merge branch 'master' into prepare-clang-format
...
# Conflicts:
# src/MOLECULE/bond_fene.h
# src/MOLECULE/bond_fene_expand.h
2021-05-11 21:49:48 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
22e93468d6
simplify code by appling varargs messages and warnings
2021-05-05 18:19:12 -04:00
92058b32ea
must use Error::message() to print the warning about suppressed warnings
2021-05-05 16:55:59 -04:00
9f4da1128b
remove optional logflag argument from Error::message() and Error::warning()
2021-05-05 16:02:51 -04:00
6145412bd8
fix logic bugs
2021-05-05 14:48:33 -04:00
f0cc70b29a
implement "thermo_modify warn" to control amount of warnings
2021-05-03 14:21:16 -04:00
e9e0bb71b6
Use varargs version of Error:all() and Error::one() where applicable
2021-04-25 21:30:51 -04:00
42895ac6df
Merge pull request #2654 from akohlmey/collected-small-changes
...
Collected small changes
2021-03-16 19:34:54 -04:00
cf19197f79
revert change causing memory corruption. we need extra space in the allocated string buffer.
2021-03-16 10:03:22 -04:00
2f8770971c
make use of utils::strdup() and simplify
2021-03-16 01:17:10 -04:00
8c4918457f
consistently compare atom->molecular against enumerator constants
2021-03-14 01:25:22 -05:00
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
4b15ffcf14
more use of ArgInfo class
2021-02-03 17:43:39 -05:00
1a7cb4647f
Merge pull request #2569 from akohlmey/collected-small-changes
...
Collected small changes for the next patch release
2021-02-01 20:18:48 -05:00
2ee701f719
also flush screen stdio buffer with thermo_modify flush yes
2021-02-01 18:43:42 -05:00
48f15e485d
put consistent definition of INVOKED_* constants as enumerator into compute.h
2021-01-31 20:13:47 -05:00
6147b9c2ef
doc page updates for energy contributions of thermostat and non-thermostat fixes
2021-01-26 08:51:47 -07:00
20650dc7ce
more changes
2021-01-21 12:16:39 -07:00
f54fd8fa72
intial refactoring of THERMO_ENERGY mask
2021-01-21 10:31:53 -07:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -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
c7c4297cfc
update include handling for commands
2020-09-03 00:51:58 -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
b12f9d5150
Remove strtok in thermo.cpp
2020-08-10 13:53:59 -04:00
c3f8644613
Merge branch 'master' into compute-mliap
2020-07-03 14:26:38 -06:00
bc36511767
Correctly reproduced examples/in.snap.compute, not yet for quadratic case
2020-07-02 14:32:47 -06:00
3cd1341e64
make more use of convenience functions for adding fixes and computes
2020-06-28 18:57:22 -04:00
7318dd06d3
simplify
2020-06-26 14:04:38 -04:00
e4a3a518f7
more use of fmtlib and std::string
2020-06-25 22:50:38 -04:00
