db6d272303
more additions to USER atom styles and bug fixes
2019-12-13 13:54:12 -07:00
9e52980aaa
all of remaining USER package styles except AWPMD
2019-12-03 11:15:16 -07:00
4f6cb13592
added atom styles with bonus data, also a few USER packages
2019-11-27 16:03:50 -07:00
6c18e366d7
changes to start to make atom style hybrid work
2019-11-26 18:34:51 -07:00
3736af0aaf
initial refactoring on AtomVec class
2019-11-26 13:42:32 -07:00
595aa7dff3
fix segfault in atom map hash when using "clear".
2019-10-17 09:29:21 -04:00
a50d57bceb
Merge branch 'master' into improve-include-consistency
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# Conflicts:
# src/utils.cpp
2019-07-19 17:57:58 -04:00
8526e7a4cd
checking return value of ?scanf() calls to detect problems parsing files
2019-07-19 11:14:39 -04:00
7967cb1133
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
932f052cbf
more header cleanup
2019-06-27 20:52:23 -04:00
48220b39b5
include <cstdio> explicitly in .cpp files, though
2019-06-27 11:48:34 -04:00
333bec0222
headers that directly or indirectly include pointers.h may assume <cstdio> is loaded, too.
2019-06-27 10:12:53 -04:00
f190647ab4
use snprintf() instead of sprintf() to avoid buffer overflows when copying style names
2019-06-21 21:23:20 -04:00
daa53e3008
Merge pull request #1469 from julient31/pppm_spin
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Adding PPPM and Ewald solvers for electric dipoles and magnetic spins
2019-06-12 14:50:18 -04:00
a696b26301
Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
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Conflicts:
src/SPIN/pair_spin_exchange.cpp
src/atom.cpp
src/pair.cpp
2019-04-19 15:02:25 -06:00
d640c712f8
apply new utility function to most places creating new styles
2019-04-07 21:18:20 -04:00
9cc7bea05d
bugfix for changes in #1340
2019-02-27 16:09:46 -05:00
09de4fb953
add support for checking consistency of atom bonus data
2019-02-17 15:01:13 -05:00
b417cfda9b
removed dead code and reduce compiler warnings about unused parameters
2019-02-03 11:36:41 -05:00
cf00346db4
detect when something tries to delete a callback that was never added
2019-01-10 16:52:40 -05:00
2d4411130f
ensure that binsize is initialized in all cases
2018-12-28 01:01:07 -05:00
ea6d8a5dca
replace hard crash with disabling atom sorting, when no suitable binsize is found
2018-11-29 01:38:04 -05:00
78301e5e93
Merge branch 'master' into cslib
2018-08-31 16:30:28 -06:00
cf1d421e10
Commit JT 082318
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- corrected memory errors in pppm_dipole and pppm_dipole_spin
- created fm_long in atom_vec_spin
- fm_long added to fm in initial_integrate (in ComputeInteractionsSpin)
2018-08-23 15:18:30 -06:00
e9bc939098
Fix more unused parameter warnings ( #1076 )
2018-08-23 12:22:44 -06:00
2f55981224
new MESSAGE package for client/server/coupling
2018-07-23 15:58:33 -06:00
da5931d65d
whitespace cleanup
2018-06-18 17:55:12 -04:00
b189a328ed
source code formatting cleanups
2018-06-18 17:00:23 -04:00
9dda907f7d
Commit JT 060118 Changes Stan
2018-06-01 15:19:27 -06:00
1641f78e3e
Merge from lammps master
2018-05-21 16:06:53 -06:00
71e1867dd2
move enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; to Comm class
2018-05-10 00:50:20 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
a315599bac
Commit modifs before release 1 (03/26/18)
2018-04-26 15:26:31 -06:00
6490ee46b7
Commit JT 020618
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- Documentation
- Memory leaks solved
2018-04-26 14:58:43 -06:00
f4bb33de4b
Memory corrections
2018-04-26 14:58:42 -06:00
9b0f8a0c55
First commit for the SPIN package.
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Changes to come:
-Exchange interaction computation to check (loop on neighbors),
-Temperature/random fluctuations to correct (effects too strong),
-Physical results to check,
-Add final interactions (DMI, ME, Dipolar),
-Compute spin temperature (Nurdin and Ma formslisms),
-Work on MPI parallelization,
-Ewald sums to implement (see with Stan's pakage),
-See for prefered magnetic axis (Mitchell's idea),
2018-04-26 13:08:54 -06:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
ee862d8bf5
replace leading tabs
2018-03-16 12:34:33 -04:00
bba4bd1489
support offsets for molecule IDs (if available) in read_data similar to atomIDs
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suggested by felipe perez in https://sourceforge.net/p/lammps/mailman/message/36236631/
2018-02-23 18:02:05 -05:00
38715d7f85
do not allow illegal combination of atom IDs in data files for bonds/angles/dihedrals/impropers
2018-01-31 06:08:04 -05:00
214c0cfb2b
add atom_modify map yes, also timers to create_atoms and replicate
2017-10-05 16:44:24 -06:00
cbf3646806
Merge branch 'master' into USER-DPD_kokkos
2017-08-23 15:20:56 -06:00
f945d4567d
new USER-MESO package
2017-08-18 17:33:42 -06:00
bc446bb8b0
Merge branch 'master' into USER-DPD_kokkos_testing
2017-07-25 12:12:30 -06:00
d0470799ac
consistently check for all per-atom-type masses being set only when per-atom masses are not set
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rather than placing an if statement around every incidence of calling atom->check_mass() to ensure it is only called when per atom masses are not set, we place that check _inside_ Atom::check_mass(). This avoids unexpected error messages.
2017-06-28 06:26:21 -04:00
ea4d11fc5e
Merge branch 'master' into USER-DPD_kokkos_testing
2017-06-26 09:36:30 -06:00
9b9f6d6fe2
USER-INTEL upgrade from M Brown
2017-06-16 16:56:28 -06:00
bceaa57614
Merge branch 'master' into USER-DPD_kokkos as of patch 31Mar17
2017-04-05 15:05:47 -04:00
dcede304df
changes for next patch, 2d disc options for spheres, fix external upgrade, bug fixes for fix ave/chunk for density calcs, Aidan doc page citation deconvolution
2017-03-21 08:56:37 -06:00
de27305227
Merge branch 'master' of https://github.com/lammps/lammps into USER-DPD_kokkos
2017-03-07 11:47:18 -07:00
