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27,365 Commits 9 Branches 198 Tags 1.1 GiB
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100 Commits

Author SHA1 Message Date
Axel Kohlmeyer 852f18525d
complete moving packages and styles around 2021-07-23 18:11:25 -04:00
Axel Kohlmeyer 46d5d9724a
move interlayer potentials to their own package 2021-07-07 15:52:53 -04:00
Axel Kohlmeyer 58196d57f1
New package DPD-BASIC with pair styles dpd, dpd/tstat, dpd/ext, dpd/ext/tstat 2021-07-01 00:51:55 -04:00
Axel Kohlmeyer 88c8d1a3c6
rename "minimal" preset to "basic" 2021-06-30 20:39:17 -04:00
Axel Kohlmeyer d47f2aca53
recover compilation with CMake 2021-06-29 22:18:27 -04:00
Axel Kohlmeyer 878795e64a
bulk rename of remaining USER- packages 2021-06-29 20:12:59 -04:00
Axel Kohlmeyer 2d4bb8f38c
rename USER-MESODPD and USER-SDPD to DPD-MESO and DPD-SMOOTH 2021-06-29 19:45:38 -04:00
Axel Kohlmeyer 8e185a1a12
rename USER-DPD to DPD-REACT 2021-06-29 19:41:23 -04:00
Axel Kohlmeyer 6ceedb62be
rename USER-REAXC to REAXFF 2021-06-29 19:37:55 -04:00
Axel Kohlmeyer 1dc25b0e10
rename USER-OMP to OPENMP 2021-06-29 17:48:22 -04:00
Axel Kohlmeyer c085e55695
rename USER-SMD package to MACHDYN 2021-06-29 17:19:39 -04:00
Axel Kohlmeyer 8bf6805e1d
rename USER-LB to LATBOLTZ 2021-06-29 17:07:14 -04:00
Axel Kohlmeyer dc3efd17d2
rename USER-MEAMC to MEAM and pair style meam/c to meam (keeping meam/c as an alias) 2021-06-29 16:59:05 -04:00
Axel Kohlmeyer 995195606e
rename USER-RANN to ML-RANN 2021-06-29 16:32:06 -04:00
Axel Kohlmeyer d52cd88492
rename USER-QUIP to ML-QUIP 2021-06-29 15:55:41 -04:00
Axel Kohlmeyer fd24820603
rename USER-PACE to ML-PACE 2021-06-29 15:45:50 -04:00
Axel Kohlmeyer 031e537d3f
rename USER-HDNNP to ML-HDNNP 2021-06-29 15:38:45 -04:00
Axel Kohlmeyer efaec31a84
rename USER-CGDNA and USER-CGSDK to CG-DNA and CG-SDK 2021-06-29 15:28:27 -04:00
Axel Kohlmeyer e482502691
rename SNAP package to ML-SNAP and fix up some remaining MLIAP to ML-IAP issues 2021-06-29 11:06:59 -04:00
Axel Kohlmeyer 28fa06b298
turn off extra warnings with gcc.cmake preset and introduce a pedantic preset 
the pedantic preset turns warnings about variable length arrays to errors
 2021-06-21 16:57:05 -04:00
Axel Kohlmeyer af802d18d1
update gcc preset to include gfortran 2021-06-17 13:33:33 -04:00
Axel Kohlmeyer 55c2d51476
better support for newer compilers. prefer flang with clang 2021-06-12 21:19:05 -04:00
Axel Kohlmeyer 22c391e603
add new package to presets 2021-06-05 15:57:47 -04:00
Axel Kohlmeyer bd1c5592ab
Merge pull request #2784 from akohlmey/set-python-home 
Internally set PYTHONHOME for LAMMPS on Windows
 2021-05-27 16:45:34 -04:00
Axel Kohlmeyer 89058e8712
skip bundling GPLv3 lib 2021-05-27 15:05:27 -04:00
Axel Kohlmeyer 012003c68a
Merge branch 'master' into pair_rann 
# Conflicts:
#	cmake/CMakeLists.txt
#	cmake/presets/all_off.cmake
#	cmake/presets/all_on.cmake
 2021-05-26 15:17:30 -04:00
Axel Kohlmeyer c6bf768826
update list of packages included with cross-compilation 2021-05-25 16:56:41 -04:00
Axel Kohlmeyer dca509a5d8
update the all on/off CMake presets 2021-05-24 14:43:13 -04:00
Axel Kohlmeyer a50c980595
Merge branch 'master' into pair-style-nnp 2021-05-24 12:08:45 -04:00
Axel Kohlmeyer d2fe5e6ec8
include compiler optimization with certain build types when using presets 2021-05-22 18:35:56 -04:00
Axel Kohlmeyer 3083756a64
include USER-HDNNP in MinGW64 cross-compilation build 2021-05-22 08:03:29 -04:00
Axel Kohlmeyer 10961b8cb6
update to upstream 2021-05-21 16:15:31 -04:00
Andreas Singraber 31a55f1f76 Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp 2021-05-16 22:54:29 +02:00
Axel Kohlmeyer e4a24445c4
include USER-PACE in Windows package 2021-05-15 22:17:10 -04:00
Axel Kohlmeyer 8062323b93
update presets to reflect recently added packages 2021-05-15 10:19:01 -04:00
Axel Kohlmeyer 632e0d6a52
add USER-BROWNIAN package to various package management files 2021-05-11 17:59:02 -04:00
Andreas Singraber 95285f9365 Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp 2021-04-26 23:52:59 +02:00
Axel Kohlmeyer b4efeb977d
update and sort lists of packages for different presets and categories 2021-04-21 22:00:06 -04:00
Andreas Singraber 56be6d8ec2 Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp 2021-04-20 23:20:14 +02:00
Andreas Singraber 7b9dfb296d Renamed pair style, user package: nnp => hdnnp 2021-04-01 00:35:17 +02:00
Andreas Singraber 6dfd475175 Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp 2021-03-31 23:24:11 +02:00
Axel Kohlmeyer 125ae33ccf
convert plugin functionality into a package 2021-03-16 23:00:16 -04:00
Axel Kohlmeyer e6d8209b9d
use new intel LLVM based fortran compiler as well 2021-03-15 00:06:58 -04:00
Axel Kohlmeyer ec2be3f8bc
add preset for Intel's new oneAPI LLVM based compiler 2021-03-13 13:07:25 -05:00
Andreas Singraber 6dbb0230c2 Updated documentation, cleaned source 2021-02-22 22:57:45 +01:00
Axel Kohlmeyer f7dc7e3f3f
add preset for use with PGI compilers (tested with version 20.11) 2020-12-15 14:31:40 -05:00
Axel Kohlmeyer 7297ed3115
apply stack-protector fix required by newer versions of MinGW, e.g. on Fedora 33 2020-10-19 21:59:27 -04:00
Axel Kohlmeyer 00e1edfae9
add a preset for selecting gcc compilers (for cases where they are not the default) 2020-10-14 04:51:34 -04:00
Axel Kohlmeyer 338b05d9dd
set only build type specific compiler flags, so using -DCMAKE_CXX_FLAGS will work as expected 2020-10-13 12:00:03 -04:00
Axel Kohlmeyer 3e74e03bbb
update all_on/all_off presets to really include all packages 2020-10-04 16:46:29 -04:00