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31aa68db31
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remove unused variables and reduce unused parameter warnings
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2019-10-14 16:42:21 +02:00 |
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4fca2f1f1d
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fix "implicit fallthrough" warnings
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2019-10-14 16:41:12 +02:00 |
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661238f627
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try to fix code processing norms for minimizers that looked incorrect
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2019-10-14 16:40:24 +02:00 |
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29f2569ee2
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correct prototype for -DLAMMPS_SMALLBIG (bigint == int only for -DLAMMPS_SMALLSMALL)
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2019-10-14 16:38:38 +02:00 |
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4804acbb9b
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angle constraint bugfix
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2019-10-09 21:17:39 -06:00 |
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6e244bc8dc
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Merge pull request #1631 from jibril-b-coulibaly/patch-2
Bug fixes for pair style granular
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2019-10-09 14:14:48 +02:00 |
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e77e286d95
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Merge pull request #1707 from charlessievers/lammps_gjf
Lammps gjf small updates
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2019-10-08 23:06:36 +02:00 |
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0e10fbb133
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Merge pull request #1690 from charlessievers/third_order
Added third order, added documentation, took out extraneous lines, ad…
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2019-10-08 21:57:15 +02:00 |
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4f57332a89
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Merge pull request #1706 from TOFarmer/create_bonds_improper
Add single/improper to create_bonds
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2019-10-08 21:40:31 +02:00 |
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23b21a82b5
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Merge pull request #1699 from akohlmey/collected-small-changes
Collected small changes for next patch release
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2019-10-08 21:39:55 +02:00 |
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b13be8f953
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Merge branch 'master' into lammps_gjf
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2019-10-08 12:21:29 -07:00 |
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b8b07061d4
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Added function for creating an improper using single/improper
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2019-10-08 10:46:27 +01:00 |
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1f372e27e9
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initialize/reset more unallocated pointer variables to NULL
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2019-10-08 02:41:35 -04:00 |
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ac82f78667
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do not reset box (i.e. apply shrink-wrapping) for systems without atoms
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2019-10-08 02:40:08 -04:00 |
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63c1ffd605
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Clean up langevin gjf documentation, fixed potential langevin gjf bugs
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2019-10-07 19:41:17 -07:00 |
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8c063343a1
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Merge branch 'master' into collected-small-changes
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2019-10-07 18:54:33 +02:00 |
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22df08f01b
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Merge branch 'master' of github.com:lammps/lammps into kk_snap_opt
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2019-10-07 08:58:09 -06:00 |
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65edb2a601
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Merge pull request #1598 from alxvov/OSO
Adding the conjugate gradient algorithm and L-BFGS to the SPIN package
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2019-10-05 14:11:17 +02:00 |
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043606d351
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Merge pull request #1701 from athomps/neigh_check_distance_box
Fixed error in neighbor distance check for box dimensions
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2019-10-05 14:10:03 +02:00 |
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ed467d8867
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Merge branch 'master' of github.com:alxvov/lammps into OSO
- solved conflict in doc/src/fix_nve_spin.txt
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2019-10-04 08:56:49 -06:00 |
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ed5678d646
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Merge pull request #1673 from charlessievers/lammps_gjf
Lammps fix langevin updates for gjf option
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2019-10-04 10:02:46 +02:00 |
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a102d2343e
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Merge pull request #1692 from julient31/restart-correction
Bug correction in the SPIN package, and fix nve/spin option modification
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2019-10-04 09:55:40 +02:00 |
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d117ed2b14
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remove unnecessary operations. calloc only if rho is positive
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2019-10-03 22:14:15 +00:00 |
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747bfa31f2
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apply changes suggested by Andrew Santos
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2019-10-03 18:31:42 +02:00 |
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6580700943
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print C++ standard in use message with help page and "info config" command
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2019-10-03 17:21:20 +02:00 |
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26427cc4cb
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Fixed error in neighbor distance check for box dimensions
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2019-10-01 11:40:21 -06:00 |
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01214de6bd
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add support for adding an ITEM: TIME output to some dump files
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2019-09-30 11:03:22 -04:00 |
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23040a98f8
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adds an angle constraint option for reacting molecules
also, previously, reaction templates had to contain more than two atoms
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2019-09-28 23:10:34 -06:00 |
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12803b7dcf
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add newton_pair flag to ev_tally_xyz function
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2019-09-26 16:01:24 -05:00 |
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67a284c28a
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Collapse loop in compute_zi
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2019-09-26 11:44:12 -06:00 |
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36897c96bc
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Port more of Rahul's changes
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2019-09-26 11:23:06 -06:00 |
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ca159b7b20
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Fix langevin removed gjf special message and adapted whitespace style
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2019-09-25 17:30:41 -07:00 |
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e53a9aceda
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WIP
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2019-09-25 16:15:25 -06:00 |
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2be848e5df
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Remove team from compute_yi
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2019-09-25 15:41:45 -06:00 |
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bfacab7be7
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remove non-compliant comments
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2019-09-25 08:55:33 -05:00 |
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a0974bc09d
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Commit JT 092419
- changed the nve/spin lattice option
- from (yes/no) to (moving/frozen)
- changed the doc and all examples
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2019-09-24 15:58:22 -06:00 |
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2fad4e0f97
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Commit JT 092419
- corrected read_restart in exchange (same correct as in Neel)
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2019-09-24 14:50:55 -06:00 |
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d9306a5865
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Commit JT 092419
- added inf norm option
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2019-09-24 13:58:56 -06:00 |
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af1e119a7c
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Commit JT 092319
- initial commit
- started correction restart pair_spin_neel.cpp
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2019-09-23 17:30:16 -06:00 |
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a0f0c23578
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Commit3 JT 092319
- corrected src/min.h merging conflict
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2019-09-23 14:32:39 -06:00 |
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cf13284bf4
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change fsflag in fix_langevin_kokkos
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2019-09-23 13:31:50 -07:00 |
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876a57209f
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resolve fsflag conflict fix_langevin
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2019-09-23 13:29:10 -07:00 |
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a31aa5debc
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Merge branch 'master' of github.com:alxvov/lammps into OSO
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2019-09-23 14:22:26 -06:00 |
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61f4a4c498
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add back fsflag fix_langevin
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2019-09-23 13:18:31 -07:00 |
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bc0ff0db61
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Commit2 JT 092319
- added enum to min.h (for norm choice)
- completed doc min_modify
- corrected torque tol issue in spin/min
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2019-09-23 13:48:33 -06:00 |
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e51fc5a5bf
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remove comment to resolve conflict
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2019-09-23 11:54:27 -07:00 |
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9635d228c2
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switched fsflag for nvalues to reuse old name
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2019-09-23 11:53:03 -07:00 |
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a44f2cc3bb
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changed flag name in fix_langevin
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2019-09-23 11:48:54 -07:00 |
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d0d2797b41
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Fixed conflicts
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2019-09-23 11:46:16 -07:00 |
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56e1a05287
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Commit JT 092319
- modified norm input in min_modify
- corrected doc/src/min_modify.txt
- added expression of the norms
- added a min max method in src/min.h
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2019-09-23 11:12:31 -06:00 |
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