c9f3f99ee8
Update to kim-api-2.1.2
2019-07-29 21:48:12 -05:00
6833d6def6
Merge branch 'master' into kim-simulator-models
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# Resolved Conflicts:
# src/KIM/kim_query.cpp
# src/KIM/pair_kim.cpp
2019-07-29 20:43:10 -04:00
96e0b03ede
.frc files only need to be installed if msi2lmp is built
2019-07-29 13:38:38 -04:00
5307558727
need to install some base C++ headers for C++ library use
2019-07-29 13:34:04 -04:00
010cb0edf3
Add warning to cmake if PKG_KIM=ON but DOWNLOAD_KIM not set & KIM is not found
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This can be a scenario where the user has KIM installed but does not have the
environment setup correctly to be found. The config. step should provide some
warning of this. Otherwise, it is easy to miss the fact that KIM is being
downloaded and built.
2019-07-26 11:10:54 -05:00
0bb9df76c2
correct shell profile variables to point to the installation directory
2019-07-26 09:58:18 -04:00
e8d891c0dd
simplify installation of data folders and make it consistent
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fixes #1586
2019-07-26 06:06:03 -04:00
ca291f1015
Update to kim-api-2.1.1
2019-07-25 11:47:56 -05:00
03d26f6f6f
Merge branch 'master' into kim-simulator-models
2019-07-21 13:59:48 -05:00
bcf600d781
let CMake configuration default to Release with debug settings
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this way we can more easily get detailed stack traces from people compiling with CMake
2019-07-17 15:47:28 -04:00
06275b03c0
refactor FFT handling in CMake module for KSPACE.
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This also improves the FFT info output in the PPPM styles
2019-07-17 15:46:39 -04:00
354f4d19fd
Update to kim-api-2.1.0 release
2019-07-16 22:11:23 -05:00
41e8cf3d69
Merge branch 'master' into kim-simulator-models
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# Conflicts:
# src/input.cpp
2019-07-02 01:15:29 -04:00
483353a017
Merge remote-tracking branch 'lammps/master' into kim-simulator-models
2019-06-24 15:35:06 -05:00
f8f8e441b9
add missing cmake package module
2019-06-19 07:06:54 -04:00
995b6b31a2
flag a couple more packages that contain sub-builds of downloaded code
2019-06-17 16:05:54 -04:00
f4f4a7c850
adapt for Ninja build tool, which cannot handle sub-builds and fortran
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so builds of downloaded libraries are not supported right now
2019-06-17 14:24:51 -04:00
5fc3081a55
make building tools (msi2lmp, chain.x) an option, which is off by default
2019-06-17 14:23:30 -04:00
dbafb92dd5
cmake minor cleanup and removal of redundant code and empty lines
2019-06-11 14:02:41 -04:00
4cee333c07
need to use C++ compiler when checking for includes
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this is the same bugfix as in PR #1504
2019-06-11 07:12:39 -04:00
b368b11d60
Move ShowHelp test into Testing.cmake
2019-06-09 22:31:56 -04:00
591e6836fd
Move CMake configuration for USER-H5MD into its own file
2019-06-09 22:24:59 -04:00
4ac100fe69
Define additional LAMMPS_*_DIRS to remove relative paths later
2019-06-09 22:05:53 -04:00
4ecd81f81b
Move CMake configuration of PYTHON package into its own file
2019-06-09 21:48:05 -04:00
203c6d122b
Move KSPACE CMake configuration into its own file
2019-06-09 21:37:34 -04:00
e788d32678
Move autogen check into utility function
2019-06-09 04:02:08 -04:00
ae59ffe83e
Move more CMake configurations to own files
2019-06-09 03:54:52 -04:00
99a8d3c2ed
Create CMake files for several packages
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This remove the CMake configuration of several larger packages and places
it into their own files in the Modules/Packages folder.
- COMPRESS
- KIM
- LATTE
- MESSAGE
- MSCG
- USER-MOLFILE
- USER-NETCDF
- USER-PLUMED
- USER-QMMM
- USER-QUIP
- USER-SCAFACOS
- USER-SMD
- USER-VTK
2019-06-09 03:35:25 -04:00
ca1445788e
Move CMake configuration of VORONOI package into its own file
2019-06-09 03:23:23 -04:00
0908bd7aaf
Move code coverage and testing into their own files
2019-06-09 03:18:20 -04:00
afab5ef303
Move CMake part on coverage into its own file
2019-06-07 12:24:35 -04:00
a7c02e699e
Move CMake utilities into LAMMPSUtils.cmake
2019-06-07 12:18:49 -04:00
8fed39d726
Move CMake documentation build section into its own file
2019-06-07 12:16:01 -04:00
2ebc40deb3
cmake: check for immintrin.h
2019-06-05 11:13:48 -06:00
021f0c1fc6
use consistent variable evaluation in if()
2019-06-03 19:50:48 -04:00
5d96ecff25
fix typo
2019-06-03 19:44:40 -04:00
c76b79f021
chance test for OpenMP default setting to be compatible with CMake 2.8.x
2019-06-03 19:36:28 -04:00
9d51ee17b0
change the default for gcc 9.x and beyond to not enable OpenMP by default even if it is found to be supported
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this is so that using CMake by default will compile LAMMPS, since gcc 9.x
expects different sharing semantics for constants than previous versions.
2019-05-30 22:23:50 -04:00
daac3f7102
Merge pull request #1419 from akohlmey/report-uninstalled-pkg-style
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Improved error messages when a style is not found
2019-05-30 06:34:56 -04:00
4dc90b367e
Merge pull request #1458 from wmbrownIntel/user-intel-bigbig
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USER-INTEL: Changes to support LAMMPS_BIGBIG in USER-INTEL + fixed check for per-atom virials + fixed check for exclusion with offload.
2019-05-14 15:09:06 -04:00
a26dc1b356
allow using -DLAMMPS_BIGBIG also with CMake
2019-05-14 14:35:41 -04:00
66f7f2a5ef
pass more cmake settings to LATTE downloaded library build
2019-05-04 15:11:53 -04:00
d7da1db745
teach CMake that verlet/lrt/intel depends on KSPACE
2019-05-01 08:20:24 -04:00
99430767df
Start devel of native support for KIM simulator models
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* CMake change to use KIM-API SimulatorModels branch
* Minimal changes to pair_kim to illustrate use of KIM API
interface. Only c++ interface is implemented for development.
* Added example input: in.kim.simulator-model
2019-04-30 21:48:50 -05:00
7fbd409f5b
Fix GenerateOpenCLHeader CMake utilitiy to avoid uncompilable CL code
2019-04-30 12:59:27 -04:00
66d94572e0
Add missing includes to OpenCL CMake builds of re_squared and tersoff kernels
2019-04-30 01:37:27 -04:00
2e9404acdf
Fix typo [skip ci]
2019-04-15 16:06:36 +09:00
db74f14f33
Merge branch 'master' into report-uninstalled-pkg-style
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# Conflicts:
# cmake/CMakeLists.txt
2019-04-08 17:16:30 -04:00
69c1a7954a
correct test for leftovers from conventional builds
2019-04-08 17:14:59 -04:00
dc40886d23
improve comments and formatting
2019-04-08 06:40:39 -04:00
