0b17654bee
New pair-style ylz added to ASPHERE package
2022-10-13 13:45:09 +08:00
a0d859933c
Update from master
2022-10-12 09:49:55 -06:00
5f285e6aa3
Update documentation
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Make documentation of ELECTRODE fixes more complete by listing more warnings and describing options more fully.
Use utils::logical for toggle (on/off) options.
With the changes in etypes to auto-detect electrode types it makes more sense to make it an on/off toggle as well, so that we don't have inconsistent keyword types.
2022-10-12 12:00:46 +00:00
ea7e0fbb6c
Madelung benchmark
2022-10-12 07:01:44 +00:00
a38054cf32
change area_per_patch to area/patch
2022-10-10 16:03:09 -05:00
ba45678528
DIELECTRIC package doc and example updates
2022-10-10 11:04:04 -05:00
b3fa2b7c4f
update of DIELECTRIC package documentation and examples
2022-10-10 11:03:52 -05:00
be98b5a168
Merge pull request #3458 from Boogie3D/mliappy_unified
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MLIAP Unified Interface
2022-09-26 20:33:17 -04:00
1dc3c8fc26
remove hippynn examples
2022-09-26 19:56:00 -04:00
30ddb2d4b4
Merge branch 'clean-master2' of github.com:julient31/lammps into llg-correction
2022-09-26 07:53:09 +02:00
e24b4bec01
Adding a new test problem for large damping in the LL equation.
2022-09-26 07:49:51 +02:00
12e0681ec6
simplify inputs and normalize quadratic potential
2022-09-25 00:15:49 -04:00
0ed0d757ec
refactor unified LJ example input to embed the python code into the input
2022-09-24 21:08:43 -04:00
46820a90c5
modernize and improve error message handling
2022-09-24 04:12:54 -04:00
f1756eeeee
update unified LJ Ar example to include creating the pickle in the input
2022-09-24 03:33:19 -04:00
a3326841ad
Add MLIAP NumPy Ta06A example
2022-09-23 17:01:59 -06:00
9eee1bbb5f
Fix MLIAP Unified LJ example logs
2022-09-23 16:04:15 -06:00
43aabc7985
Update comments and documentation
2022-09-22 18:29:45 -06:00
b4bc780c76
Merge branch 'lammps:develop' into mliappy_unified
2022-09-22 02:14:54 -06:00
4b8d3f7393
Merge branch 'pod' of https://github.com/cesmix-mit/lammps into pod
2022-09-17 10:34:55 -04:00
2185dd837d
clean up CMakeLists.txt
2022-09-17 10:34:21 -04:00
697ccc0e2c
Working Ta example
2022-09-17 08:31:21 -06:00
c72797c7c6
Ta example XYZ files
2022-09-17 07:10:35 -06:00
13c76e4b3a
Delete compute.snap.dat
2022-09-16 17:16:27 -06:00
1d6cc4533e
Move examples and clean up
2022-09-16 15:53:27 -06:00
43998570d1
Remove optional toggle from pair style commands
2022-09-16 14:10:58 -06:00
1655aba5f3
Add masses back and change pickle paths
2022-09-16 14:08:19 -06:00
ec5f5ff057
Merge branch 'pod' of https://github.com/cesmix-mit/lammps into pod
2022-09-16 14:26:27 -04:00
750b6f5193
update pod
2022-09-16 10:51:08 -04:00
35c4b791f8
Add MLIAP Unified LJ example logs
2022-09-16 02:53:42 -06:00
211d5c468e
fixing merge conflicts
2022-09-15 14:49:21 -06:00
e89899955b
Merge branch 'lammps:develop' into mliappy_unified
2022-09-15 03:01:03 -06:00
32a33e627d
Merge branch 'develop' into pod
2022-09-14 22:32:48 -06:00
91655ea63a
Move README to examples
2022-09-14 22:17:53 -06:00
f3fa246179
update LATTE package examples
2022-09-13 11:39:16 -04:00
e2df4ed2a7
Merge branch 'develop' into distributed-grids
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# Conflicts:
# doc/src/Developer_utils.rst
# doc/src/dump.rst
# doc/src/fix_ave_chunk.rst
# src/utils.h
2022-09-12 18:31:29 -04:00
44b8eee180
updated README file from @sjplimp
2022-09-12 16:19:34 -04:00
3d7a31a59f
Merge branch 'lammps:develop' into mliappy_unified
2022-09-09 14:03:43 -06:00
44a137b85c
Merge pull request #3366 from lammps/mdi-tweak
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MDI support for LAMMPS + LATTE (tight-binding code)
2022-09-09 15:59:04 -04:00
ffb8b8ba97
Merge branch 'develop' into mdi-tweak
2022-09-09 00:03:39 -04:00
d434031200
Merge branch 'develop' into dielectric-force-tests
2022-09-08 16:21:27 -04:00
0c7887f4db
add check for triclinic box compatibility
2022-09-08 13:06:09 -06:00
d9785af63f
archive example results
2022-09-08 11:24:28 -06:00
4938bc6c70
change LATTE howto README
2022-09-07 14:28:16 -06:00
1d0db98403
Fixing merge conflicts
2022-09-03 12:35:32 -06:00
62ac080736
Conjugate gradient
2022-09-02 14:06:04 +00:00
ae7ba30545
Small changes to get MD working
2022-09-01 11:16:28 -06:00
a17e3e2350
Add init parameters to Unified LJ example
2022-09-01 02:43:16 -06:00
44f97c916e
Change ghostneigh pairstyle to toggle
2022-09-01 02:42:35 -06:00
7867c5b3d3
Remove pickle file
2022-09-01 02:42:06 -06:00
