|
|
67e29fc766
|
add metadata tags to the .key files too.
|
2022-07-05 11:20:15 -04:00 |
|
|
|
89e0989522
|
add UNITS: and DATA: metadata tags to force field files
|
2022-07-05 07:11:09 -04:00 |
|
|
|
f58d413fbd
|
Update test examples and script to be more in line with other LAMMPS examples
|
2022-07-05 06:59:31 -04:00 |
|
|
|
e4c798674f
|
Merge branch 'develop' into amoeba-ak
|
2022-07-02 22:02:07 -04:00 |
|
|
|
146b00c395
|
Merge pull request #3307 from lammps/fix-mdi-aimd-enhance
MDI package enhancements
|
2022-07-01 20:48:40 -04:00 |
|
|
|
d385a9be9d
|
finished debug of induce iterations
|
2022-07-01 13:13:57 -06:00 |
|
|
|
e34e9aca48
|
improve consistency between CMake and GNU make build. Must explicitly link python when building a static mdi lib
|
2022-06-30 15:45:52 -04:00 |
|
|
|
025d465ab7
|
more debugging on dipole induce
|
2022-06-30 11:44:31 -06:00 |
|
|
|
d1d51636a7
|
fix typo
|
2022-06-30 11:19:38 -06:00 |
|
|
|
8f524cde33
|
Merge branch 'fix-mdi-aimd-enhance' of github.com:lammps/lammps into fix-mdi-aimd-enhance
|
2022-06-30 11:17:19 -06:00 |
|
|
|
aebf53679e
|
add Python/MDI info the examples/mdi/README
|
2022-06-30 11:17:13 -06:00 |
|
|
|
7317c5de38
|
Merge branch 'develop' into collected-small-fixes
|
2022-06-29 05:13:24 -04:00 |
|
|
|
6549ba16bf
|
debugging of dipole iterations
|
2022-06-28 13:35:49 -06:00 |
|
|
|
141d09ab9b
|
Merge branch 'develop' into fix-mdi-aimd-enhance
# Conflicts:
# doc/src/fix_mdi_aimd.rst
|
2022-06-28 13:38:43 -04:00 |
|
|
|
f65bc76326
|
Merge pull request #3305 from athomps/compute-grid-new
Compute grid for ML-SNAP
|
2022-06-28 09:00:38 -04:00 |
|
|
|
1817b12332
|
Merge branch 'develop' into amoeba
|
2022-06-24 17:01:46 -06:00 |
|
|
|
7a5410a085
|
support for >ELEMENTS MDI command
|
2022-06-24 15:09:15 -06:00 |
|
|
|
ad3387143a
|
add crosscompiling with MPI support to plugins package
|
2022-06-24 06:51:29 -04:00 |
|
|
|
6273e593a3
|
add "package" target to support building a windows installer with NSIS
|
2022-06-24 01:20:33 -04:00 |
|
|
|
2fb3608462
|
update/correct contact info
|
2022-06-22 07:06:16 -04:00 |
|
|
|
37f056c455
|
get array and vector sizes from the avaiable APIs
|
2022-06-22 07:06:00 -04:00 |
|
|
|
49331be33e
|
simplify
|
2022-06-22 07:05:30 -04:00 |
|
|
|
3f6add4c40
|
Merge branch 'fortran2_updates' of github.com:hammondkd/lammps into collected-small-fixes
# Conflicts:
# examples/COUPLE/fortran2/LAMMPS-wrapper.cpp
# examples/COUPLE/fortran2/LAMMPS-wrapper.h
|
2022-06-22 06:41:37 -04:00 |
|
|
|
c0b109f715
|
Fixed some typos and updated e-mail addresses in examples/COUPLE/fortran2
|
2022-06-21 20:53:45 -05:00 |
|
|
|
b0c673d856
|
updates from Karl Hammond to adjust his email and correct an error message
|
2022-06-21 20:37:20 -04:00 |
|
|
|
dac99e462f
|
update log files
|
2022-06-17 13:04:25 -04:00 |
|
|
|
db3363649a
|
dated example files
|
2022-06-17 11:00:59 -06:00 |
|
|
|
ec411df9ec
|
Merge branch 'develop' into compute-grid-new
|
2022-06-17 12:51:02 -04:00 |
|
|
|
e201d6e77e
|
Delete files
|
2022-06-17 12:41:48 -04:00 |
|
|
|
1f35065afc
|
change to 9 element stress tensor
|
2022-06-16 17:38:57 -06:00 |
|
|
|
4dbecbba51
|
more work on examples
|
2022-06-16 16:07:40 -06:00 |
|
|
|
86034a6277
|
Merge remote-tracking branch 'origin/develop' into compute-grid-new
|
2022-06-15 19:04:50 -06:00 |
|
|
|
9ca91bfe80
|
Created two simple examples of compute sna/grid and sna/grid/local
|
2022-06-15 18:14:27 -06:00 |
|
|
|
12d6983c9b
|
more example bug fixes
|
2022-06-15 17:08:54 -06:00 |
|
|
|
a5745d925a
|
new examples and debugging code changes
|
2022-06-14 17:29:01 -06:00 |
|
|
|
2028c68bec
|
remove unused imports
|
2022-06-14 10:45:05 -04:00 |
|
|
|
ef48fd2d9c
|
remove unused imports
|
2022-06-12 23:36:43 -04:00 |
|
|
|
8427697caf
|
Merge branch 'develop' into amoeba
|
2022-06-09 13:19:12 -06:00 |
|
|
|
3af9546b94
|
provide README files with pointers to the developer info for plugins
also add a paragraph with information about the ML-PACE plugin to the
plugin developer info docs.
|
2022-06-04 11:49:33 -04:00 |
|
|
|
a232bd3302
|
refactor LAMMPS plugin building to share more code and to add a demo for ML-PACE
|
2022-06-04 10:59:25 -04:00 |
|
|
|
3beb071d38
|
make plugin compilation settings with MSVC consistent and more compile specific
|
2022-06-04 05:15:14 -04:00 |
|
|
|
31f7798720
|
Merge pull request #3278 from yury-lysogorskiy/feature/ml-pace-multispecies
ML_PACE package hybrid support and small updates
|
2022-06-02 19:27:53 -04:00 |
|
|
|
9f021ba490
|
whitespace
|
2022-06-01 21:54:33 -04:00 |
|
|
|
f29c45f09a
|
Merge branch 'amoeba' of github.com:lammps/lammps into amoeba
|
2022-06-01 13:19:59 -06:00 |
|
|
|
ea3467ab32
|
benchmarking of replicated systems
|
2022-06-01 13:19:47 -06:00 |
|
|
|
8a055fdcfa
|
merge with third manybody table example and provide updated log files
|
2022-06-01 15:04:07 -04:00 |
|
|
|
8e9071b01f
|
move and update threebody/table examples
|
2022-06-01 14:22:53 -04:00 |
|
|
|
95a979c657
|
examples/PACKAGES: rename pair_sw_3b_table to pair_sw_angle_table
including all input and documentation files
|
2022-06-01 16:34:10 +02:00 |
|
|
|
e8d9bf0507
|
examples/PACKAGES: renamed pair_3b_table to pair_threebody_table
including all input and documentation files
|
2022-06-01 16:30:37 +02:00 |
|
|
|
97fab45f7e
|
Merge branch 'develop' into amoeba-ak
|
2022-05-28 05:24:02 -04:00 |
|
