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
39b316729b
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -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
ef858ae70f
silence compiler warnings
2021-04-23 16:19:57 -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
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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
55704368d0
include updates for commonly used packages
2020-09-03 01:45:05 -04:00
cfaa3be898
reduce screen output precision
2020-07-04 08:26:00 -04:00
7de4655e69
simplify output in KSPACE package
2020-06-29 08:17:27 -04:00
649a8cc01a
Fix typo
2020-03-14 13:57:48 +09:00
b29ffabe56
move two_charge_force calc to occur at init, not constructor
2020-01-21 14:24:55 -07:00
b6b022b610
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
fe5d62c82d
whitespace cleanup
2019-10-28 09:08:33 -04:00
31aa68db31
remove unused variables and reduce unused parameter warnings
2019-10-14 16:42:21 +02:00
61ed3b65b7
clean up includes in KSPACE package
2019-07-06 10:20:13 -04:00
5b3a15bd94
putting implementation header first in package folder sources
2019-07-03 19:58:25 -04:00
2fbc4f504d
Per-atom virial is not yet supported with pppm/dipole
2019-05-21 10:16:13 -06:00
fbb78e7b78
Commit JT 051719
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- removed qsymp pair style
- cleaned doc (pair/spin/diole and kspace_style)
- cleaned kspace .cpp/h files
2019-05-17 15:04:14 -06:00
fd168068a1
Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
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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
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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
7a2d326103
Commit JT 010819
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- commit before co
2019-01-08 09:19:49 -07:00
ddd5e61254
Commit JT 111418
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- removed muk table (size kmax3d, mem fault)
2018-11-14 09:46:16 -07:00
9727fdc473
Commit JT 110818
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- correct bug (match ewald/disp results for vir)
- started correct mag. part
2018-11-08 16:17:43 -07:00
d5fe8857cc
Commit JT 100518
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- correction torque ewald_dipole
- idem ewald_dipole_spin to check
2018-10-05 14:01:29 -06:00
a745a0aed0
Commit JT 100318
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- correction forces ewald_dipole
- correction mag. dipolar energy
2018-10-03 10:23:58 -06:00
19aaf294e5
Commit JT 092718
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- renamed pair/spin/long functions
- started to work on debugging ewald_dipole (force errors)
2018-09-27 10:46:52 -06:00
6b4303c405
Commit2 JT 092418
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- initialized g_ewald before Newton solver
- mu2 is now adim in ewald_dipole_spin
2018-09-24 16:40:59 -06:00
53a779067e
Commit JT 092418
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- ewald_dipole_spin added
- accuracy problem (with eval of gewald and Newton solver)
2018-09-24 10:59:17 -06:00
407392f6bf
Commit JT 092118
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- ewald_dipole with virial, torque and slabcorr
- run and valgrind test ok
Merge branch 'pppm_spin' of github.com:julient31/lammps into pppm_spin
Conflicts:
src/KSPACE/ewald_dipole.cpp
2018-09-21 08:33:02 -06:00
cdde878d60
Commit JT 091618
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- merge with modifs Stan 1
- energy correction
Merge branch 'pppm_spin' of github.com:julient31/lammps into pppm_spin
Conflicts:
src/KSPACE/ewald_dipole.cpp
2018-09-16 09:42:27 -06:00
b9e33e631f
Fix bug in ewald_dipole forces
2018-09-15 13:34:24 -06:00
82a5346ab1
Commit JT 091418
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- created pair_spin_long_qsymp
- modified ewald_dipole
2018-09-14 15:09:59 -06:00
a76457ef22
Fix bug in ewald_dipole structure factor
2018-09-14 13:05:48 -06:00
e6b5112ddc
Fix issues in ewald_dipole
2018-09-13 14:36:54 -06:00
16911adcea
Commit1 JT 083018
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- started to work on ewald_dipole (not yet triclinic)
- compiles and runs (no memory issue)
- check the energy accuracy
2018-08-30 07:33:25 -06:00
