45372937db
loads of whitespace fixes
2023-12-01 14:52:47 -05:00
4da49c6d85
more updates to doc page and read_data functionality
2023-11-13 15:22:17 -07:00
e5f3fcbbf4
more work on read_data and write_data
2023-09-13 13:29:37 -06:00
dec245c67b
support for other vector fields in read_data
2023-09-13 09:29:56 -06:00
b30ce3ff32
next round of IWYU updates
2022-12-12 01:07:46 -05:00
2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
b16d48aa41
"stringify" and "vectorize" processing of per-atom attributs in AtomVec classes
2022-04-14 11:06:10 -04:00
1c21560c70
must not clear force array. will segfault in hybrid atom styles
2021-09-10 20:33:49 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
f1a9eab5da
initialze omega and angmom when read data file
2020-05-15 13:07:34 -06:00
adc04f87f6
whitespace fixes
2020-05-01 08:24:24 -04:00
b6374bacfb
enable replicate to work with local ptrs
2019-12-18 08:56:03 -07:00
9e52980aaa
all of remaining USER package styles except AWPMD
2019-12-03 11:15:16 -07:00
ccca80a6a5
changes to enable atom_style hybrid to work
2019-12-02 15:39:54 -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
ceb2ce5814
Merge branch 'master' into improve-include-consistency
...
# Conflicts:
# src/USER-CGDNA/pair_oxdna2_stk.cpp
2019-07-19 13:26:00 -04:00
60ebc08d0f
Commit JT 071719
...
- added doc for read_data spin
- corrected an error in pack/unpack data hybrid
- added mask flags in fix_nve_spin::initial_integrate
- removed spin renormalization in min_spin (was causing a bug)
2019-07-17 21:49:26 -06:00
2ca2d053fd
Merge branch 'master' into improve-include-consistency
2019-07-10 14:18:42 -04:00
054ff97a51
replace ATOTAGINT() calls with utils::tnumeric() in AtomVec classes
2019-07-10 00:27:31 -04:00
93748a18ae
further clean up of AtomVec classes after merging PR #1552 to master
2019-07-10 00:22:03 -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
cfaa537296
use alternate implementation of numeric conversion functions
...
these new functions allow to choose between aborting with Error::one()
and exiting with Error::all(). in the long run those should replace
all of the functions in Force.
2019-07-08 17:51:37 -04:00
b469ff6791
need to include 'force.h' header for conversion functions
2019-07-07 16:06:30 -04:00
15e1b39531
validate more numbers read from data files through using force->numeric()/force->inumeric() instead of atof()/atoi()
2019-07-07 15:52:21 -04:00
416911aa7e
more rearranging of include file order to put implementation headers first
2019-07-03 21:57:39 -04:00
fd168068a1
Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
...
Conflicts:
src/SPIN/fix_nve_spin.h
2019-05-14 17:41:58 -06:00
a696b26301
Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
...
Conflicts:
src/SPIN/pair_spin_exchange.cpp
src/atom.cpp
src/pair.cpp
2019-04-19 15:02:25 -06:00
c23ace9c97
Commit JT 032219
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- fixed bug 1: precession_spin had no min_setup
- fixed bug 2: incorrect init of spins in neb/spin
- improved doc min_spin.txt (added eqs, and connected to related
files).
2019-03-22 11:52:09 -06:00
92a4dc25b1
Fix unused params in packages ( #1076 )
2018-08-24 10:42:08 -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
8d79db03d3
Commit1 JT 082118
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- created pppm_dipole_spin.h/cpp (child-class of pppm_dipole)
- improved pair_spin_long.h/cpp
- created documentation for pair_spin_long
- new 3xN fm_long vector in atom_vec_spin (with associated comm)
2018-08-21 13:47:38 -06:00
28993d9823
Commit JT 072618
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- improvements documentation (dmi and exchange)
- correction error cross product in pair_spin_dmi.cpp
- implementation mech. part in pair_spin_dmi.cpp
- correction in all pairs: init_one for [j][i] couples
- correction in atom_vec_spin.cpp: index error in read_data
- some improvements in pair_spin_dmi.cpp and pair_spin_magelec.cpp
2018-07-27 12:00:15 +02:00
1ed25d195b
convert c-style includes for c-library calls to c++-style
2018-07-10 09:48:49 -04:00
792b182cb0
whitespace cleanup
2018-07-10 09:46:08 -04:00
ade9b7bfc3
Commit2 JT 070918
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- modified the citeme reference (replaced by the JCP one)
- same modification in doc and src/SPIN
2018-07-10 09:44:14 -04:00
06b3209ad8
Commit JT 062518
2018-06-25 09:56:39 -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
6457e5eedb
Commit1 JT 052918 modifs files
2018-05-29 14:51:21 -06:00
ce80d1a3ea
Commit JT 041618
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Enabling multiple exchange interactions
2018-04-26 15:26:31 -06:00
a315599bac
Commit modifs before release 1 (03/26/18)
2018-04-26 15:26:31 -06:00
1e096d77ef
Commit JT 011518
2018-04-26 14:58:43 -06:00
ab200cff06
- linked list in the integration algorithm
...
- new version of the coord2sector function
- possible to read_data a spin .data file
2018-04-26 14:58:43 -06:00
f4bb33de4b
Memory corrections
2018-04-26 14:58:42 -06:00
f1182df776
Commit MPI algorithm
2018-04-26 14:58:42 -06:00
