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
b0319c2e70
fix missing newline in thermo output.
2020-06-24 21:47:27 -04:00
aa94d3f723
Merge branch 'master' into pair-potential-file-unit-convert
2020-06-24 20:24:51 -04:00
fdf7282030
simplify output creation
2020-06-24 17:38:39 -04:00
1e8ea3af82
add comparisons for pressure (atm vs. bar)
2020-06-23 00:10:46 -04:00
9291d2a9d7
Simplify count_words, add trim_and_count_words
...
The original count_words function (before it was put into utils::) also trimmed
comments. For compatibility this behaviour was retained at first. However, due
to the name the trimming is not immediatly apparent and many times not
wanted.
Therefore, this commit replaces count_words with an implementation that
just does what it says. If a comment should be trimmed there is a
trim_comment function. For convenience, a trim_and_count_words function was
added and is now used where the old behaviour was needed.
2020-06-04 11:13:37 -04:00
4a2d3e95cb
Replace Atom::count_words with utils::count_words
2020-05-20 15:53:19 -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
ce6fa0118a
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
5e3a705911
fix bug caused by a parameter shadowing a class variable
2019-06-28 14:28:45 -04:00
fd93c27dcb
make valgrind happy by fully initializing line buffer for thermo output
2019-06-17 07:35:30 -04:00
