|
|
368be8ac39
|
update list of keywords for VIM syntax highlighting
|
2023-07-25 21:40:54 -04:00 |
|
|
|
66403c93ad
|
add preset and support for building serial multi-arch macOS executables
|
2023-07-18 18:55:27 -04:00 |
|
|
|
baac049aed
|
update LAMMPS input file syntax highlighting for recent changes
|
2023-07-15 12:25:03 -04:00 |
|
|
|
62b388b48f
|
consolidate LAMMPS data type constants and enums and use the same names
|
2023-06-10 19:23:11 -04:00 |
|
|
|
ce38bb988d
|
add lammps_last_thermo support to swig, plugin and fortran interface
|
2023-06-08 19:12:59 -04:00 |
|
|
|
8ddac8cf02
|
search through the python folders recursive to detect all pending version tags
|
2023-06-08 12:46:41 -04:00 |
|
|
|
f015aaff84
|
compile time compatibility with swig 4.1
|
2023-05-10 16:54:05 -04:00 |
|
|
|
2542a7e840
|
avoid integer overflow
|
2023-05-03 00:39:59 -04:00 |
|
|
|
89d59fad61
|
Merge branch 'develop' into collected-small-fixes
|
2023-05-02 20:47:33 -04:00 |
|
|
|
81523b7ba3
|
Merge branch 'patch-2' of github.com:srtee/lammps into collected-small-fixes
|
2023-05-02 17:42:02 -04:00 |
|
|
|
a8dcb3987a
|
silence compiler warning
|
2023-05-02 17:29:06 -04:00 |
|
|
|
7b5fecfad7
|
make phana installation in LAMMPS compatible with ubuntu 18.04LTS
|
2023-05-02 17:24:38 -04:00 |
|
|
|
8ca1e2d417
|
add OpenMP suppression for GNU 13 compilers
|
2023-05-02 11:50:15 -04:00 |
|
|
|
39a77064e0
|
update so it can be built either standalone or as subdir with LAMMPS
|
2023-05-01 20:14:52 -04:00 |
|
|
|
478058119b
|
integrate CMake build procedure for tools/phonon
|
2023-05-01 20:14:52 -04:00 |
|
|
|
8d6c3a7536
|
Fix Markdown table in tools/tabulate/README.md
|
2023-04-28 14:50:09 +10:00 |
|
|
|
9f11cac393
|
updated apptainer build definitions for almalinux 8/9
|
2023-04-24 20:41:06 -04:00 |
|
|
|
3950765e8f
|
Add missing hipfft-dev to ROCm containers
|
2023-04-06 22:44:07 -06:00 |
|
|
|
ea7e75798d
|
include an additional latex package and an nsis plugin for building everything
|
2023-03-29 11:58:05 -04:00 |
|
|
|
ecc6269648
|
add useful comments
|
2023-03-20 10:52:20 -04:00 |
|
|
|
9f22974209
|
Merge branch 'develop' of github.com:agiliopadua/lammps into collected-small-changes
|
2023-03-20 10:50:05 -04:00 |
|
|
|
3280d6b786
|
Fixed bug in fep tools
|
2023-03-20 14:47:40 +01:00 |
|
|
|
a320f24247
|
Fixed bug in fep tools
|
2023-03-20 14:46:01 +01:00 |
|
|
|
57e86346a6
|
fix bug where floating point data was formatted as integer since the second column was assumed to be the type
|
2023-03-19 18:20:31 -04:00 |
|
|
|
21293f1c08
|
update links and hashes for new plumed2 releases
|
2023-03-13 12:10:41 -04:00 |
|
|
|
2b6c2e07a4
|
add -help flag and help message output. step version number. update docs.
|
2023-03-10 21:26:40 -05:00 |
|
|
|
80233f353f
|
port UTF-8 to ASCII substitution to msi2lmp and apply to reading .frc files
|
2023-03-10 20:56:55 -05:00 |
|
|
|
2dad2586f1
|
update help message
|
2023-03-10 20:16:39 -05:00 |
|
|
|
fc4ca0503e
|
make --rdffile, --units, and --temperature required arguments
|
2023-03-03 20:51:28 -05:00 |
|
|
|
c3c6c5f154
|
python2 compatibility (or rather scipy of python2) and avoid NaNs
|
2023-03-03 20:50:56 -05:00 |
|
|
|
e4b1a33ced
|
Corrected error in temperature argument managment, added unit as a
command-line parameter
|
2023-03-03 15:32:46 +01:00 |
|
|
|
eb750f0217
|
Adde temperature for BI as a command-line argument
|
2023-03-03 15:22:49 +01:00 |
|
|
|
4612cd94f0
|
Removed bits of useless force computation.
|
2023-03-03 15:12:27 +01:00 |
|
|
|
67d4893f6e
|
Added Warning section to pair_bi_tabulate.py file.
|
2023-03-03 15:10:36 +01:00 |
|
|
|
ed11cbd2c7
|
Updated tools/tabulate/README.md file to include pair_bi_tabulate.py
|
2023-03-03 15:04:46 +01:00 |
|
|
|
f23c2494ea
|
Created tool file tools/tabulate/pair_bi_tabulate.py
|
2023-03-03 14:49:38 +01:00 |
|
|
|
d44ba14030
|
Merge pull request #3657 from akohlmey/custom-wall-fixes
Add fix wall/table and fix wall/lepton for customizable wall fixes
|
2023-03-01 20:16:56 -05:00 |
|
|
|
2e5bc2f6b7
|
add test example for validating custom potentials
|
2023-02-23 01:09:44 -05:00 |
|
|
|
ec87c71064
|
add documentation for fix wall/lepton, fix wall/table and WallTabulate()
|
2023-02-23 00:35:25 -05:00 |
|
|
|
0dcb591ee8
|
add support to create tables for fix wall/table
|
2023-02-22 23:31:04 -05:00 |
|
|
|
6c5c93438c
|
update for ROCm 5.4.3 and CUDA 12.0
|
2023-02-21 15:00:48 -05:00 |
|
|
|
2620726c96
|
Update lammps.i
|
2023-01-26 09:27:13 +02:00 |
|
|
|
27da716852
|
getting out of the insurance business :-)
|
2023-01-23 16:45:41 -05:00 |
|
|
|
694b1b5748
|
remove Fortran library based MESONT styles and the library itself
|
2023-01-20 19:12:42 -05:00 |
|
|
|
882f155d94
|
whitespace
|
2023-01-13 14:51:40 -05:00 |
|
|
|
32347792ad
|
follow the usual convention and call dihedral angle phi
|
2023-01-05 23:00:33 -05:00 |
|
|
|
6ccdc8df4f
|
include force function in angle table example to show the need for correct unit conversion (force is energy per radian squared)
|
2023-01-05 23:00:27 -05:00 |
|
|
|
18d07883c3
|
python 2 compatibility
|
2022-12-19 12:13:40 -05:00 |
|
|
|
bc8812c391
|
add one more tabulation example showing how to smoothly replace part of a function in a different potential
|
2022-12-19 12:13:25 -05:00 |
|
|
|
111faa758d
|
Merge branch 'develop' into collected-small-changes
|
2022-12-16 18:25:12 -05:00 |
|
