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lammps
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1273 Commits

Author SHA1 Message Date
Axel Kohlmeyer f8f4af471f
general rename of files, styles, and keywords from "reax/c", "reax", or "reaxc" to "reaxff" 2021-07-21 21:52:25 -04:00
Axel Kohlmeyer 600b0d34ca
disable install command for build libquip.a (not needed) 2021-07-20 19:31:04 -04:00
Axel Kohlmeyer d8ca3e4b16
add support for automatically downloading and building libquip 2021-07-20 16:00:42 -04:00
Axel Kohlmeyer d97ea4ebf6
make dependency of CG-DNA on ASPHERE and MOLECULE a hard dependency 2021-07-15 15:42:50 -04:00
Axel Kohlmeyer 5af74edcc0
Merge pull request #2815 from stanmoore1/kk_hash 
Add atom_map hash option for Kokkos package
 2021-07-14 14:20:11 -04:00
Axel Kohlmeyer 998b76520e
Merge pull request #2830 from akohlmey/opencl-loader-3.0.8 
Update OpenCL ICD loader and headers to latest spec 3.0.8
 2021-07-12 11:44:34 -04:00
Axel Kohlmeyer 41a434ae1f
fix compilation issues with new/old Intel compilers 2021-07-11 14:09:17 -04:00
Axel Kohlmeyer ac903ec291
update list of non-style KOKKOS package sources with newly added file 2021-07-10 10:55:07 -04:00
Axel Kohlmeyer 8323b402fb
update OpenCL ICD loader and headers to latest spec (3.0.8) from 2021-06-30 2021-07-08 14:49:54 -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 b8c5f08e75
improve error message 2021-06-29 11:13:44 -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 78d1c8bc7e
USER-MOLFILE depends on CMAKE_DL_LIBS when not compiling on Windows 2021-06-27 14:39:53 -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 55dc5216a0
Revert "update googletest" 
googletest compilation breaks on CentOS7 with native compilers
thus we are going back to version 1.10 (for now).

This reverts commit c6d950d35e.
 2021-06-21 16:36:24 -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 c6d950d35e
update googletest 2021-06-12 13:10:56 -04:00
Axel Kohlmeyer 832ae2c049
Merge branch 'master' into user-dielectric 2021-06-08 17:11:37 -04:00
Axel Kohlmeyer ffd1b2bfa9
fix compilation issue 2021-06-07 11:48:13 -04:00
Axel Kohlmeyer 7322066dde
use alternate approach for dealing with Package style dependency issues 2021-06-06 18:39:19 -04:00
Axel Kohlmeyer b524a0b819
correctly remove dependent sources for fix QEQ 2021-06-06 18:25:16 -04:00
Axel Kohlmeyer c5412db1a4
correct package dependency handling 2021-06-05 17:26:24 -04:00
Axel Kohlmeyer 22c391e603
add new package to presets 2021-06-05 15:57:47 -04:00
Axel Kohlmeyer 75e5ad4c7a
correct CMake support (also fix some bugs for other packages) 2021-06-05 15:48:25 -04:00
Axel Kohlmeyer 02707d7a0d
add CMake support 2021-06-05 12:11:36 -04:00
Axel Kohlmeyer 5599deae0a
quick-fix to compile plumed-2.7.1 with newer GCC and Clang compilers 2021-06-03 19:47:32 -04:00
Axel Kohlmeyer f3ba2d07f8
prefer GNU make (aka gmake) over plain "make", to avoid compilation failures 2021-06-02 15:14:37 -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 b4e5298bf8
Merge pull request #2783 from stanmoore1/kk_update_3.4.1 
Update Kokkos library in LAMMPS to v3.4.1
 2021-05-27 15:10:34 -04:00
Axel Kohlmeyer 89058e8712
skip bundling GPLv3 lib 2021-05-27 15:05:27 -04:00
Stan Gerald Moore 0895abaa74 Update Kokkos CMake file 2021-05-27 10:40:31 -06:00
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 04defbf49c
Merge remote-tracking branch 'github/master' into collected-small-changes 2021-05-25 18:57:34 -04:00
Axel Kohlmeyer 5b548879a7
tell CMake to export all symbols when building .dlls on windows 
this needs a special treatment when compiling with the MinGW cross-compiler
 2021-05-25 17:17:54 -04:00