12406b90a1
more iwyu header updates
2021-09-18 21:24:01 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
7fcd449864
apply clang-format to all headers with some exceptions
2021-05-14 19:16:07 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
a1665fddc8
next iteration of preparing for clang-format
2021-04-30 13:51:14 -04:00
980244dd0c
add protection comments
2021-04-27 22:31:01 -04:00
df7fe4431f
make LAMMPS homepage URL and C++ indicator comments consistent
2021-04-22 21:26:07 -04:00
75579fc100
take advantage of having the common Command base class to unify code paths
2021-04-14 07:05:00 -04:00
b53822da46
provide Command base class in command.h for deriving command styles from
2021-04-13 17:47:00 -04:00
d8fbf7f0ca
remove last v_setup() calls from fixes
2021-01-21 17:36:20 -07:00
b5525a19bc
changes to files with THERMO_ENERGY mask in standard packages
2021-01-21 13:56:50 -07:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
0f6a34775c
Merge branch 'master' into symbolic-atom-constants
2020-09-15 17:44:31 -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
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
e2b7054f74
include required header
2020-03-12 06:59:04 -04:00
4f0e9e2d26
some cleanup and consistency improvements in MESSAGE package code and docs
2020-03-12 06:51:06 -04:00
b308f1c4e0
fix whitespace issue
2020-01-14 10:26:25 -05:00
99dc283f82
Merge branch 'master' into message-iterate
2020-01-13 09:30:51 -07:00
fd9da6f934
make use of utils::sfgets() in a few more places
2019-10-19 13:26:55 -04:00
416911aa7e
more rearranging of include file order to put implementation headers first
2019-07-03 21:57:39 -04:00
0bc648e23e
add message quit protocol, to allow for non-quantum MD steps
2019-06-18 14:30:30 -06:00
40f1662c93
reduce compiler warnings
2019-04-02 23:44:00 -04:00
1c795a6be3
remove trailing blanks
2018-12-01 21:38:22 -05:00
f66ce801ad
final testing
2018-08-31 16:21:45 -06:00
bc62002b1c
units and doc changes
2018-08-31 16:05:24 -06:00
83d453e78b
updates to MD protocol and examples
2018-08-28 17:08:52 -06:00
c477129165
real <-> metal unit conversion factors
2018-08-24 16:17:07 -06:00
d8b087aeb4
docs for MD protocol enhancements
2018-08-24 11:11:34 -06:00
735ec9de0b
more general MD c/s protocol
2018-08-24 10:53:05 -06:00
8930a88e99
enrich the AIMD interface
2018-08-22 15:12:52 -06:00
a4dbac63d3
more updates to the new MESSAGE package
2018-07-24 17:22:15 -06:00
ab1cc706cc
change syntax of standard C include files
2018-07-24 11:55:56 -06:00
2f55981224
new MESSAGE package for client/server/coupling
2018-07-23 15:58:33 -06:00
