Commit Graph

20 Commits

Author SHA1 Message Date
183b30abd7 use strmatch() consistently to detect respa and verlet runstyles with optional suffix 2021-03-30 18:30:22 -04:00
b32570c15e simplify by using utils::strdup() and reorder includes 2021-03-28 22:22:13 -04:00
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
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
8af9d40392 Update DOI resolver
https://www.doi.org/doi_handbook/2_Numbering.html#htmlencoding
2020-03-12 16:53:24 +09:00
c5044d6484 continuing include file handling cleanup 2019-07-10 08:49:16 -04:00
92a4dc25b1 Fix unused params in packages (#1076) 2018-08-24 10:42:08 -06:00
e4071d7f46 replace C-style include files with their C++ equivalents 2018-04-27 18:00:24 -04:00
0ad66ecb89 Added compute_scalar to fix_grem for easier output managment, updated example to show use 2017-06-14 12:18:22 -04:00
df46b9aa38 rename compute pressure/grem to compute PRESSURE/GREM 2016-11-22 15:25:59 -05:00
b95f255af4 small changes to temper/grem commands 2016-11-22 08:47:44 -07:00
82364d10e3 Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem-feature
Resolved merge conflicts and adapted logic to most recent changes in feature branch

Closes #46
2016-11-16 16:11:53 -05:00
683f514fac simplify multi-replica run by passing per-replica parameters as variables on the command line 2016-11-16 14:22:20 -05:00
f617993944 need to apply fix_modify already in fix grem constructor 2016-11-16 13:52:27 -05:00
705f66aaee remove superfluous code 2016-11-16 13:24:41 -05:00
950442b8b1 added check for nvt vs npt, enabled nvt simulation with fix_grem 2016-11-15 21:53:28 -05:00
0c25f3b1d6 whitespace cleanup 2016-11-13 23:20:09 -05:00
14c7cf4197 retrieve target temperature and pressure from fix npt. add sanity checks. 2016-11-13 23:18:59 -05:00
20daf82463 initial import of adapted gREM code by David Stelter and Edyta Malolepsza
The following changes were made:
- the modifications to compute pressure were transferred to a derived class compute pressure/grem
- fix scaleforce was renamed to fix grem
- identifying the grem fix was simplified as fix grem passes an additional argument to compute pressure/grem
- dead code was removed in both files
- checking of arguments was tightened
2016-11-13 18:44:10 -05:00