b784d4aadd
added 1HVN example into new examples/charmm directory
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checked in as a separate commit, if maintainer doesnt approve, then easy to revert atomically.
if maintainer approves, then ill add mentions to examples/README and Examples.rst, and anywhere else needed
2024-01-06 09:04:15 -05:00
4ea40ed2fd
Merge branch 'ilp-tmd-update' of github.com:oywg11/lammps into collected-small-fixes
2023-12-22 14:45:43 -05:00
8cf958e241
Merge branch 'aip-water-update' of github.com:oywg11/lammps into collected-small-fixes
2023-12-22 14:44:27 -05:00
dedbd8f6db
improvements from clang-tidy
2023-12-21 14:25:31 -05:00
aa221e2f2b
add new potential file for aip/water/2dm
2023-12-21 10:28:53 +08:00
e98df7018b
update the example files
2023-12-19 08:17:43 +08:00
a98ea8c3b2
Merge branch 'develop' into compute_reaxff_bonds_local
2023-12-14 16:16:34 -05:00
89c5ee7079
Merge pull request #3996 from lafourcadep/snann_slcsa
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Compute sna/atom on fixed number of neighbors and compute slcsa/atom (Supervised Learning Crystal Structure Analysis tool)
2023-12-13 14:36:49 -05:00
37cb1ce30f
Merge branch 'develop' of github.com:lammps/lammps into compute_reaxff_bonds_local
2023-12-13 11:14:45 -07:00
0c4a1cb21d
Merge pull request #4009 from ndtrung81/gpu-updates-Dec23
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GPU package updates Dec 2023
2023-12-13 11:59:10 -05:00
754041ee36
minor fix
2023-12-13 11:57:03 -05:00
29cf012061
re-use existing potential file, fix screen/log output, plug memory leaks
2023-12-12 23:28:09 -05:00
e7c330db9d
Merge branch 'develop' into snann_slcsa
2023-12-12 22:30:20 -05:00
26d0671337
update compute slcsa example to better align with LAMMPS conventions and move to more appropriate folder
2023-12-12 22:30:15 -05:00
e53b3c76f5
Updated doc pages for the added pair styles, added a cmake preset for gpu-cuda, added "comm_modify vel yes" to in.mdpd
2023-12-05 15:32:57 -06:00
17ffd5c228
remove misplaced file
2023-12-05 06:16:48 -05:00
e5ae46a01a
update compute pace example to follow usual conventions
2023-12-05 06:15:40 -05:00
7d8de8301f
Merge branch 'develop' into compute-pace-update
2023-12-05 06:05:34 -05:00
8389e2eb80
Merge pull request #4000 from akohlmey/collected-small-changes
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Collected small changes
2023-12-02 12:15:36 -05:00
d77ba37128
Merge pull request #3962 from ndtrung81/amoeba-pppm-accuracy
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AMOEBA/HIPPO RMS force accuracy estimate
2023-12-02 10:39:54 -05:00
4035291a48
Merge branch 'develop' into collected-small-changes
2023-12-02 08:17:11 -05:00
ef2a420aeb
modernize
2023-12-01 17:16:25 -05:00
00be75e084
update example inputs and logs for change in ReaxFF required name
2023-11-30 10:31:08 -05:00
28a89100e8
Merge branch 'develop' into snann_slcsa
2023-11-29 01:34:17 -05:00
a1d2256e60
Added example for use of compute sna/atom on a fixed number of neighbors + use of compute slcsa/atom for crystal structure classification on a case of HCP to BCC phase transition in Zr
2023-11-27 09:22:03 +01:00
16f0806da0
Rename compute to reaxff/atom
2023-11-21 11:19:47 -07:00
9bffeb9512
Next iteration
2023-11-20 11:14:05 -07:00
ca143e6ba8
undo minor change
2023-11-20 11:14:05 -07:00
fea5f5a243
First serial version of Steve's suggestion
2023-11-20 11:14:05 -07:00
7f2a6b1a85
update h2 fix pimd/langevin example
2023-11-16 12:00:29 -05:00
4760c02182
Merge branch 'develop' into compute-pace-update
2023-11-15 10:29:19 -05:00
ae3c332667
Tested a coarser PME mesh with a lower accuracy (2e-4)
2023-11-10 16:16:49 -06:00
9b88ba595d
reduce timestep to get correct runs and no crashes. update logs.
2023-11-03 16:52:35 -04:00
41fb0a5700
make README consistent with potential file and implementation
2023-10-31 09:34:32 -04:00
6056941688
add pair_style nb3b/screened by Federica Lodesani
2023-10-30 11:28:45 -04:00
ac59f47ea0
Merge remote-tracking branch 'upstream/develop' into compute-pace-update
2023-10-19 12:22:10 -06:00
dc67f25270
Another tweak
2023-10-16 15:17:46 -06:00
8c7493d02a
Fix more broken examples
2023-10-16 15:11:37 -06:00
ad1400ac71
Fix broken example
2023-10-16 12:33:21 -06:00
5d0dc79403
Merge branch 'develop' of github.com:lammps/lammps into compute-fix-variable-outputs
2023-10-16 12:01:59 -06:00
db4f55b76f
compatibility with new lammps-user-pace library and cleanup
2023-09-19 17:24:15 -06:00
6e539da050
Merge branch 'lammps:develop' into compute-pace-update
2023-09-12 13:01:10 -06:00
c1bf3f7d4e
must step up ABI version for plugin loader
2023-09-01 11:55:19 -04:00
d864b4789f
refactor variable info in Info class, make info accessible from library interface
2023-08-25 23:55:42 -04:00
149a820510
sync prototype with library.h
2023-08-25 15:11:46 -04:00
d54fb3eb47
Merge branch 'lammps:develop' into compute-pace-update
2023-08-24 16:47:28 -06:00
476446d93c
add reference log outputs for ML-HDNNP and add input demoing use with hybrid
2023-08-23 08:58:20 -04:00
71ca6ee47c
fix one more example input script
2023-08-22 16:02:28 -06:00
ad33a018f4
update variable syntax in several example input scripts
2023-08-22 15:52:47 -06:00
a86c0ed671
suppress pointless warning by MSVC++ compilers
2023-08-19 17:48:03 -04:00
