eaedd9ad48
fix output issues
2021-08-13 06:24:57 -04:00
9cb8a6205e
apply "no" argument correctly
2021-08-13 06:24:39 -04:00
a765cf373a
update formatting
2021-08-13 06:24:22 -04:00
f08c249d40
don't hide parameter with local variable
2021-08-13 06:23:46 -04:00
1abce8e821
remove dead code
2021-08-13 05:51:05 -04:00
3bfb235070
fix memory leak
2021-08-13 05:50:53 -04:00
3e99e24f41
make calls to virtual functions from constructors explicit
2021-08-13 05:50:44 -04:00
0928c912c0
fix memory leaks and reformat
2021-08-13 05:50:03 -04:00
26c681cf73
update for changes in base class
2021-08-09 16:28:19 -04:00
c8b7b8271d
add missing dependency
2021-08-09 16:28:03 -04:00
fe008b93d7
remove obsolete line
2021-08-07 10:33:26 -04:00
42625a82d1
simplify more code for creating fix instances using the improved APIs
2021-08-07 10:09:06 -04:00
68c15ebf04
refactor/simplify code due to changes in Modify
2021-08-07 10:09:06 -04:00
156790df2c
apply changes to modify class
2021-08-07 10:08:58 -04:00
0b30f57812
streamline code by using changes in Modify class
2021-08-07 10:04:49 -04:00
0d9344c9e2
simplify
2021-08-07 10:04:49 -04:00
01f5b7e095
when creating or replacing a fix or compute, return pointer to new instance
2021-08-07 10:04:49 -04:00
e789bf8925
use temporary vector container to avoid explicit delete[]
2021-08-07 10:04:49 -04:00
03f9ef7de9
add unique identifier to the history fix so the gran/*/history styles can be used multiple times with pair style hybrid
2021-08-06 15:34:43 -04:00
e29bd3d157
update defines from -DLMP_USER-<PKG> to -DLMP_<PKG> for consistency
2021-08-06 14:07:43 -04:00
93465f98d8
improve error message
2021-08-06 13:55:53 -04:00
aeef6e6773
reformat with clang-format
2021-08-06 13:55:53 -04:00
8baaed5724
use const std::string & instead of const char *. avoid exception in sfree()
2021-08-06 13:55:53 -04:00
b9fa4e1db2
avoid memory leaks on specifying keywords multiple times
2021-08-06 10:22:31 -04:00
0904ffa813
Enabled newton pair on for gpu pair styles
2021-08-06 01:11:31 -05:00
53b94ac94d
Allow fix python/move to load class from __main__
2021-08-05 18:10:19 -04:00
980b817f3f
Allow python pair style to load class from __main__
2021-08-05 18:03:05 -04:00
3fc97e9466
Merge branch 'fix-valgrind-issues' of github.com:akohlmey/lammps into fix-valgrind-issues
2021-08-05 12:20:33 -04:00
5295bb5109
fix refactoring bugs
2021-08-05 12:20:20 -04:00
177e60830e
Merge branch 'master' into fix-valgrind-issues
2021-08-05 12:11:59 -04:00
c23dc22a3e
Merge pull request #2862 from akohlmey/intel-set_ntypes-consistent
...
Make ForceConst::set_ntypes() more robust and fix related bug in pair style sw/intel
2021-08-05 11:50:50 -04:00
9a60ab0c23
correctly insert atoms/molecules any nfreq timesteps even with multiple run
...
this changes the computation of "next_reneighbor" so that it is based
on "nfirst" which is set during the constructor of the class.
This still maintains the property that the first deposit attempt is not
done during setup, but on the next step.
2021-08-04 21:32:10 -04:00
08a727d510
make some class members temporaries since they don't need to persist
2021-08-04 17:19:23 -04:00
2e7b3081a1
fix bug enumerating output when using python invoke with multiple functions
2021-08-04 17:07:16 -04:00
0ea6406bb9
Merge branch 'fix-valgrind-issues' of github.com:akohlmey/lammps into fix-valgrind-issues
2021-08-04 12:25:12 -04:00
c4442206d4
add special case for heredocs in utils::split_words() to avoid segfaults
2021-08-04 12:03:34 -04:00
2a9be42758
Update Colvars to version 2021-08-03
2021-08-03 18:03:18 -04:00
c1c31c6b04
may not call memmove() on a null pointer, even if 'n' is 0.
2021-08-02 21:35:25 -04:00
04c7e7543e
use friend statement instead of (incorrect) cast to give access to protected class member
2021-08-02 21:34:30 -04:00
37ca6a8e0b
make handling of reference to Memory class in ForceConst class more robust
2021-08-02 15:50:44 -04:00
b7be9415de
fix segfault with pair style sw/intel
2021-08-02 15:49:26 -04:00
848db31a77
reformat with clang-format
2021-08-02 15:25:01 -04:00
8aa39a6c40
make compatible with CLASS2
2021-08-02 15:23:16 -04:00
45858be1b6
avoid uninitialized data access for hybrid styles with OPENMP
2021-08-02 15:22:21 -04:00
50e8d7c36b
Merge pull request #2859 from akohlmey/next_patch_release
...
Step version strings for next patch release
2021-07-30 16:40:10 -04:00
29eee29241
Merge pull request #2860 from evoyiatzis/patch-1
...
fixing compute gyration/shape indexing bug
2021-07-30 15:45:51 -04:00
db4fcd7537
update package dependency
2021-07-30 15:24:23 -04:00
75214f1eeb
Merge pull request #2857 from akohlmey/update-formatted-output
...
Modernize formatted output and string handling in packages
2021-07-30 12:50:25 -04:00
82936b1e4f
fixing indexing bug
...
The gyration_tensor[4] element as computed by "compute gyration" corresponds to the xz component of the gyration tensor and the gyration_tensor[5] to the yz component. The code assumed that gyration_tensor[4] corresponds to the yz component and the gyration_tensor[5] to the xz.
2021-07-30 18:14:44 +02:00
a0197644f0
Merge remote-tracking branch 'origin/master' into compute-grid-new
2021-07-30 10:04:09 -06:00
