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
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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
f0ec2e3279
refactoring of global and local hyper, including amended doc pages
2019-03-01 18:47:34 -07:00
d27215b7e1
enable more correct natoms computation when atoms are lost
2018-08-07 15:05:07 -06:00
d8138a5b4c
move enum{IGNORE,WARN,ERROR) into Thermo class and use Thermo:: namespace to reference it
2018-05-09 18:11:31 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
10d2e7c380
MAINT: DumpNetCDF and DumpNetCDFMPIIO need access to thermo output.
2017-06-08 23:18:54 +02:00
34dbf6b225
do not compute properties twice
2017-05-18 12:45:43 -04:00
26d71b66e4
convert bigint values for bonds/angles/dihedrals/impropers to doubles when evaluating those keywords in variable expressions
2017-05-18 12:41:48 -04:00
f871ecdc67
change to RCB cuts in load-balancing commands, also a new option for fix halt
2017-03-10 15:55:07 -07:00
3a054d1a82
Fix more typos in src files
2017-03-07 00:55:01 -05:00
639ea6c396
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15468 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-10 14:59:04 +00:00
6c8d3ed4e8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15463 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-09 14:10:55 +00:00
550be1d512
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15462 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-08 19:41:43 +00:00
056ff192c6
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15459 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-08 13:47:55 +00:00
38226b8086
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15426 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-03 16:09:38 +00:00
e6c5898e53
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15417 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-01 21:11:50 +00:00
ce5f174281
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15414 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-01 20:35:57 +00:00
3297fbeb26
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15395 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-29 14:34:36 +00:00
f2f9fe0a65
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15386 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-28 13:43:23 +00:00
ddd85f006c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15369 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-27 14:04:56 +00:00
88812c44fb
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15250 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-01 23:31:09 +00:00
50ac419d3f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15159 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-08 23:15:55 +00:00
0bf65758e8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14698 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-03-01 20:35:24 +00:00
d1a65e5f6a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14696 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-03-01 18:22:28 +00:00
00fc71e8b8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14659 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-02-22 17:10:07 +00:00
354e20f431
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-30 20:04:06 +00:00
