872d43f02f
recover compilation of USER-OMP package
2019-07-10 07:29:29 -04:00
0f691de031
include file cleanup in some more packages
2019-07-10 01:18:34 -04:00
93748a18ae
further clean up of AtomVec classes after merging PR #1552 to master
2019-07-10 00:22:03 -04:00
c2dc624ec9
update packages USER-SPH, USER-SMTBQ, USER-SDPD, USER-TALLY, USER-UEF, USER-YAFF
2019-07-09 16:11:25 -04:00
06dcc9e283
Merge branch 'master' into improve-include-consistency
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# Conflicts:
# src/USER-MESO/atom_vec_tdpd.cpp
2019-07-09 14:50:00 -04:00
691fc357a4
Merge pull request #1551 from martok/meamc-embedding
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MEAM/C: embedding-function related refactoring
2019-07-09 14:46:53 -04:00
53b8e329a1
Merge pull request #1552 from akohlmey/validate-data-file-numbers
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Validate more numbers read from data files
2019-07-09 14:46:21 -04:00
64faa6c667
Merge pull request #1553 from athomps/read_dump_xyz
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Fixed a few problems with read_dump xyz
2019-07-09 14:45:48 -04:00
0d15c57fee
Merge pull request #1555 from stanmoore1/kk_neigh
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Fix issue in Kokkos neighbor binning when using non-Kokkos lists on GPUs
2019-07-09 14:45:23 -04:00
5013fd699f
Fix issue in Kokkos neighor binning when using non-Kokkos lists on GPUs
2019-07-09 09:43:50 -06:00
7a62717051
Updated USER-MOLFILE
2019-07-08 19:40:31 -06:00
74414afdea
Added the boxinfo argument
2019-07-08 17:25:23 -06:00
cbdc5dba13
fix bug in atom style wavepacket
2019-07-08 18:09:41 -04:00
cfaa537296
use alternate implementation of numeric conversion functions
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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
31e19e0824
complete cleaning includes in some more packages
2019-07-08 16:45:21 -04:00
03418be645
minor tweaks to already processed files
2019-07-08 16:22:55 -04:00
5b7ae3713b
clean up include handling for VORONOI package
2019-07-07 21:02:51 -04:00
65e281d661
Fixed a few problems with read_dump xyz
2019-07-07 18:00:07 -06:00
13d4fbdcfb
clean up includes in QEQ, REPLICA, and RIGID packages
2019-07-07 16:27:59 -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
57a5588549
cleaning up include file handling in packages MOLECULE and PERI
2019-07-07 15:46:34 -04:00
e5af9db84c
clean up includes in MC and MISC package
2019-07-07 11:49:13 -04:00
35e2401099
clean up includes in MANYBODY package
2019-07-07 03:56:44 -04:00
61ed3b65b7
clean up includes in KSPACE package
2019-07-06 10:20:13 -04:00
316554297c
clean up includes in packages DIPOLE and GRANULAR
2019-07-06 10:00:24 -04:00
a00d38572e
clean up includes in packages CLASS2, COLLOID, COMPRESS, and CORESHELL
2019-07-06 06:29:22 -04:00
4db4833395
fix up includes for BODY package
2019-07-05 21:11:06 -04:00
c00f2adb42
Merge pull request #1544 from akohlmey/collected-small-fixes
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Collected small changes and bugfixes for the next patch release
2019-07-05 20:33:55 -04:00
e123b6f02e
Merge pull request #1550 from ndtrung81/lj96-fixes
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Fixed a bug in lj96/cut/gpu involving missing the special_lj factor
2019-07-05 15:01:19 -04:00
b6bb980980
Merge branch 'improve-include-consistency' of github.com:akohlmey/lammps into improve-include-consistency
2019-07-05 14:59:17 -04:00
9f15ed1e61
Merge pull request #58 from eagunn/improve-include-consistency
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Applied minor line edits to new documentation file
2019-07-05 14:59:05 -04:00
2c0eeeb976
one more chunk of files in src folder to be cleaned up
2019-07-05 14:43:20 -04:00
5d4016c285
cleaning up includes of ASPHERE package
2019-07-05 14:42:46 -04:00
5fffccb076
Apply minor line editing to new documentation file.
2019-07-05 12:08:57 -06:00
66390882fd
Merge pull request #2 from akohlmey/improve-include-consistency
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Improve include consistency from Axel's repo
2019-07-05 11:38:07 -06:00
46a9772a6d
Minor clean-up
2019-07-05 12:12:29 -05:00
d07a49aeea
add missing prototypes
2019-07-05 11:37:21 -04:00
7efb42f0d3
MEAM/C: code optimization for faster codegen
2019-07-05 12:03:43 +02:00
0d4bb86183
MEAM/C: code commenting
2019-07-05 12:03:43 +02:00
8dcb42d49c
Check MEAM parameters for t0=1.0, mention this fact in documentation
2019-07-05 12:03:43 +02:00
2f72b9f120
Factor out embedding function, make sure documented logic for emb_lin_neg is obeyed
2019-07-05 12:03:43 +02:00
ce6fa0118a
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
b4cf4b1ed7
recover compilation of KOKKOS package
2019-07-04 06:51:52 -04:00
732bd937e0
clean up includes in USER-COLVARS package
2019-07-04 01:16:56 -04:00
49f27573a7
Fixed a bug in lj96 involving missing the special_lj factor
2019-07-03 23:44:33 -05:00
fa15bf5edd
recover compilation of USER-COLVARS package
2019-07-04 00:25:33 -04:00
e63fe1fe84
please POEMS library in namespace POEMS and remove "using namespace" from headers
2019-07-04 00:09:01 -04:00
95cb995336
recover compilation of MANYBODY package
2019-07-03 22:18:41 -04:00
416911aa7e
more rearranging of include file order to put implementation headers first
2019-07-03 21:57:39 -04:00
