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852f18525d
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complete moving packages and styles around
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2021-07-23 18:11:25 -04:00 |
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d2684a2370
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Merge branch 'master' into package-reorganization2
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2021-07-23 07:41:10 -04:00 |
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f8f4af471f
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general rename of files, styles, and keywords from "reax/c", "reax", or "reaxc" to "reaxff"
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2021-07-21 21:52:25 -04:00 |
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d16f751413
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Merge branch 'master' into package-reorganization2
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2021-07-21 10:23:04 -04:00 |
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600b0d34ca
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disable install command for build libquip.a (not needed)
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2021-07-20 19:31:04 -04:00 |
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d8ca3e4b16
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add support for automatically downloading and building libquip
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2021-07-20 16:00:42 -04:00 |
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52156ccb35
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Merge branch 'master' into package-reorganization2
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2021-07-19 11:07:42 -04:00 |
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d97ea4ebf6
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make dependency of CG-DNA on ASPHERE and MOLECULE a hard dependency
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2021-07-15 15:42:50 -04:00 |
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5af74edcc0
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Merge pull request #2815 from stanmoore1/kk_hash
Add atom_map hash option for Kokkos package
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2021-07-14 14:20:11 -04:00 |
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0540ce547b
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Merge branch 'master' into package-reorganization2
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2021-07-12 11:45:27 -04:00 |
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998b76520e
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Merge pull request #2830 from akohlmey/opencl-loader-3.0.8
Update OpenCL ICD loader and headers to latest spec 3.0.8
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2021-07-12 11:44:34 -04:00 |
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41a434ae1f
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fix compilation issues with new/old Intel compilers
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2021-07-11 14:09:17 -04:00 |
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ac903ec291
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update list of non-style KOKKOS package sources with newly added file
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2021-07-10 10:55:07 -04:00 |
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8323b402fb
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update OpenCL ICD loader and headers to latest spec (3.0.8) from 2021-06-30
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2021-07-08 14:49:54 -04:00 |
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ab11482d7e
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add INTERLAYER package to CMake list of known packages
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2021-07-08 09:30:18 -04:00 |
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46d5d9724a
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move interlayer potentials to their own package
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2021-07-07 15:52:53 -04:00 |
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58196d57f1
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New package DPD-BASIC with pair styles dpd, dpd/tstat, dpd/ext, dpd/ext/tstat
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2021-07-01 00:51:55 -04:00 |
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88c8d1a3c6
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rename "minimal" preset to "basic"
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2021-06-30 20:39:17 -04:00 |
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d47f2aca53
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recover compilation with CMake
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2021-06-29 22:18:27 -04:00 |
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878795e64a
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bulk rename of remaining USER- packages
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2021-06-29 20:12:59 -04:00 |
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2d4bb8f38c
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rename USER-MESODPD and USER-SDPD to DPD-MESO and DPD-SMOOTH
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2021-06-29 19:45:38 -04:00 |
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8e185a1a12
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rename USER-DPD to DPD-REACT
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2021-06-29 19:41:23 -04:00 |
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6ceedb62be
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rename USER-REAXC to REAXFF
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2021-06-29 19:37:55 -04:00 |
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1dc25b0e10
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rename USER-OMP to OPENMP
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2021-06-29 17:48:22 -04:00 |
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c085e55695
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rename USER-SMD package to MACHDYN
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2021-06-29 17:19:39 -04:00 |
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8bf6805e1d
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rename USER-LB to LATBOLTZ
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2021-06-29 17:07:14 -04:00 |
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dc3efd17d2
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rename USER-MEAMC to MEAM and pair style meam/c to meam (keeping meam/c as an alias)
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2021-06-29 16:59:05 -04:00 |
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995195606e
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rename USER-RANN to ML-RANN
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2021-06-29 16:32:06 -04:00 |
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d52cd88492
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rename USER-QUIP to ML-QUIP
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2021-06-29 15:55:41 -04:00 |
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fd24820603
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rename USER-PACE to ML-PACE
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2021-06-29 15:45:50 -04:00 |
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031e537d3f
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rename USER-HDNNP to ML-HDNNP
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2021-06-29 15:38:45 -04:00 |
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efaec31a84
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rename USER-CGDNA and USER-CGSDK to CG-DNA and CG-SDK
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2021-06-29 15:28:27 -04:00 |
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b8c5f08e75
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improve error message
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2021-06-29 11:13:44 -04:00 |
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e482502691
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rename SNAP package to ML-SNAP and fix up some remaining MLIAP to ML-IAP issues
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2021-06-29 11:06:59 -04:00 |
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78d1c8bc7e
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USER-MOLFILE depends on CMAKE_DL_LIBS when not compiling on Windows
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2021-06-27 14:39:53 -04:00 |
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28fa06b298
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turn off extra warnings with gcc.cmake preset and introduce a pedantic preset
the pedantic preset turns warnings about variable length arrays to errors
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2021-06-21 16:57:05 -04:00 |
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55dc5216a0
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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.
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2021-06-21 16:36:24 -04:00 |
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af802d18d1
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update gcc preset to include gfortran
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2021-06-17 13:33:33 -04:00 |
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55c2d51476
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better support for newer compilers. prefer flang with clang
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2021-06-12 21:19:05 -04:00 |
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c6d950d35e
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update googletest
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2021-06-12 13:10:56 -04:00 |
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832ae2c049
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Merge branch 'master' into user-dielectric
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2021-06-08 17:11:37 -04:00 |
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ffd1b2bfa9
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fix compilation issue
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2021-06-07 11:48:13 -04:00 |
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7322066dde
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use alternate approach for dealing with Package style dependency issues
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2021-06-06 18:39:19 -04:00 |
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b524a0b819
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correctly remove dependent sources for fix QEQ
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2021-06-06 18:25:16 -04:00 |
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c5412db1a4
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correct package dependency handling
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2021-06-05 17:26:24 -04:00 |
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22c391e603
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add new package to presets
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2021-06-05 15:57:47 -04:00 |
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75e5ad4c7a
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correct CMake support (also fix some bugs for other packages)
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2021-06-05 15:48:25 -04:00 |
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02707d7a0d
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add CMake support
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2021-06-05 12:11:36 -04:00 |
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5599deae0a
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quick-fix to compile plumed-2.7.1 with newer GCC and Clang compilers
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2021-06-03 19:47:32 -04:00 |
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f3ba2d07f8
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prefer GNU make (aka gmake) over plain "make", to avoid compilation failures
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2021-06-02 15:14:37 -04:00 |
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