367c9dff05
Compilable kokkos dynamical matrix command
2021-11-09 15:21:39 -08:00
acb1c8e7f2
Moving update/special/bonds into bond style to ensure correct fix ordering
2021-11-07 17:55:53 -07:00
5bc399c22b
force unique labels in data file
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note: not possible to create duplicate label in a second data file (if duplicate, assigns to existing label)
still need to enforce unique labels when using labelmap command
2021-11-07 01:01:41 -04:00
3fc47a9366
read_data: bond, etc. direct label support
2021-11-07 00:51:55 -04:00
062b880661
write_data: bond, etc. direct label support
2021-11-06 00:12:13 -04:00
a7a8581662
write_data: directly replace types w labels
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allow direct replacement of numeric atom types in Atoms sections with type labels, using new keyword
2021-11-05 23:03:55 -04:00
7c5640c1c9
we may call ->set_molecule() only in MOLECULE mode
2021-11-05 16:27:58 -04:00
49258e9301
add missing assignment
2021-11-05 16:19:19 -04:00
9952526724
allow type labels for atom types in data file
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allow strings for atom types in Atoms section!
bonds, etc. will be more elegant
2021-11-05 01:30:21 -04:00
049895b3e4
correct merge conflict
2021-11-05 01:11:08 -04:00
07a25144ee
Remove error from dump.h
2021-11-04 20:06:30 -06:00
136c15a8ba
Allow dump sort to work with more than 2 billion atoms
2021-11-04 19:59:48 -06:00
8d4956046b
Merge branch 'develop' of https://github.com/lammps/lammps into lammps-develop
2021-11-04 21:20:29 -04:00
5e7f2cf54f
Changed tab spacing from 4 to 2, to be in line with lammps standards
2021-11-04 14:33:16 -07:00
18c78e1625
Merge branch 'master' into OptimizedDynamicalMatrix
2021-11-04 14:23:50 -07:00
0909b4da92
Updated dynamical matrix command to work with intel potentials
2021-11-04 11:35:31 -07:00
b86a3a5d6b
Added missing }
2021-11-03 10:24:22 -07:00
5241f93641
Update third order format
2021-11-03 10:12:17 -07:00
50f39cd752
implement and use a platform neutral abstraction of unsetenv(3)
2021-11-03 10:53:45 -04:00
e8f6024eae
Fixed more whitespace issues
2021-11-03 11:46:56 +00:00
fc4fdd09ef
Fixed more whitespace issues
2021-11-03 11:44:29 +00:00
a37a113044
Merge branch 'lammps:develop' into intpos
2021-11-03 11:02:01 +00:00
b8970366e0
Fixed whitespace issues
2021-11-03 10:59:04 +00:00
7ba211a727
Update dynamical matrix format
2021-11-02 21:57:55 -07:00
d3af16c1fd
Merge branch 'develop' into collected_small_changes
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# Conflicts:
# src/fix_vector.cpp
2021-11-02 14:41:16 -04:00
f5626a2b9d
Few more merge conflicts
2021-11-02 12:29:49 -06:00
679132b607
Replacing some needed header files
2021-11-02 12:10:20 -06:00
cf968ef286
Intpos ( #10 )
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* hbond comm added for rsq_hb
* lrefpos removed, extract scaled for oxDNA1
* Update pair_oxdna_hbond.cpp
2021-11-02 09:52:56 +00:00
bb176318fe
Merge branch 'lammps:develop' into intpos
2021-11-02 09:48:24 +00:00
d7f7835069
Fix merge conflicts, minor style fixes
2021-11-01 18:13:06 -06:00
e3c9d7936b
Merge branch 'develop' of github.com:lammps/lammps into coo_opt
2021-11-01 17:00:13 -06:00
f05807f38e
Revert 647380a
2021-11-01 14:34:50 -06:00
3d2a97b4a9
Fix bug in Kokkos neighborlist where stencil wasn't updated for occasional list
2021-11-01 14:07:04 -06:00
7e08525ce3
Merge branch 'master' of https://github.com/lammps/lammps into coo_opt
2021-11-01 12:57:26 -06:00
d5bfa09faa
modernize argument parsing
2021-11-01 09:19:33 -04:00
0bc9f887ec
fix index error
2021-10-31 19:46:37 -04:00
6b3ddb8a72
fix logic bug
2021-10-31 19:29:12 -04:00
2e72d6b5a5
Merge branch 'develop' into modify-fix-compute-accessors
2021-10-31 18:25:42 -04:00
bbbde3cc15
fix indexing bug
2021-10-31 18:10:32 -04:00
4f0f791417
use new API, join loops, modernize
2021-10-31 17:37:43 -04:00
591af3f560
Eliminated obvious but hard to find error in neighbor list request
2021-10-29 07:49:15 -06:00
dcf521be53
Fixed a few more problems, but still no joy
2021-10-29 06:34:32 -06:00
4395530756
bugfix
2021-10-28 23:38:32 -04:00
ac4f2b2a32
use updated APIs
2021-10-28 23:25:04 -04:00
212d699078
implement Domain::get_region_by_id()
2021-10-28 23:24:38 -04:00
b15c02e3cd
Merge pull request #3012 from akohlmey/reserved_data_section_keywords
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Check for reserved data section keywords - update fix processing for data files
2021-10-28 19:52:27 -04:00
9ae05facb8
Updating file locations to master locations
2021-10-28 16:32:04 -07:00
7dbbb9a0e6
refactor fix cmap to use current style and modernized parsing
2021-10-28 16:54:53 -04:00
adf1beea74
add mechanism to check for known data file section names
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using this mechanism we can reject custom section names that will
conflict with existing section names and thus avoid misleading errors.
apply this also to fix property atom, where the section name is
determined by the fix ID.
in addition, allow to specify NULL as section name, which will use
the fix ID.
2021-10-28 14:23:27 -04:00
e734eb837f
Revert some changes in 7960a2d7d2
2021-10-28 08:39:17 -06:00
