d8b55ecd65
Merge pull request #2397 from akohlmey/remove-cilk-array-notation
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Remove specializations using cilk array notation from USER-INTEL
2020-09-28 11:56:02 -04:00
407f445753
remove specializations using cilk array notation
2020-09-28 07:32:11 -04:00
28812b1ea7
Merge pull request #2381 from akohlmey/collected-small-changes
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Collected small changes
2020-09-24 16:17:28 -04:00
08270c3498
update container descriptions
2020-09-24 02:17:26 -04:00
02c1480546
update README in examples/COUPLE/simple
2020-09-24 02:17:11 -04:00
ac78f8f1e1
update examples/COUPLE/simple sources to work with the current version of LAMMPS
2020-09-24 01:30:34 -04:00
b350dce573
improve error messages for variables and python commands
2020-09-23 19:02:55 -04:00
2f8a5ddd1f
xindy doesn't seem to be required (and is not available on CentOS 8)
2020-09-23 17:13:09 -04:00
85fe94a6dd
Merge pull request #2388 from jrgissing/molecule_fragments_check
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molecule: findfragments correction
2020-09-23 15:54:37 -04:00
790f636523
rephrase
2020-09-23 15:45:29 -04:00
b6d98707ec
molecule: revert overzealous error checking
2020-09-23 11:23:10 -04:00
2b30661b07
molecule: correctly update docs
2020-09-23 10:46:23 -04:00
1be766c8cd
molecule fragment: let's add more checks
2020-09-23 10:37:33 -04:00
ed3975054a
fix typo
2020-09-23 10:30:19 -04:00
e29f838121
also add error checks
2020-09-23 10:28:48 -04:00
88b8461e0f
the right molecule fragment fix
2020-09-23 10:19:38 -04:00
343932f220
document -DLAMMPS_TRAP_FPE
2020-09-23 09:38:07 -04:00
ab4dc9c343
Merge pull request #2378 from junghans/cmake_install_fix
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cmake: do not install mpi.h without library
2020-09-22 21:37:57 -04:00
20027cc7ec
Merge pull request #2390 from Vsevak/hip_pppm_fix
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Fix atomicAdd in PPPM/GPU for the HIP backend
2020-09-22 18:04:12 -04:00
9df1bb4db0
remove obsolete makefiles. Makefile.xk7 is on death watch but Blue Waters still has such nodes
2020-09-22 17:47:14 -04:00
459d51bbea
Do not disable atomics for HIP
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atomics are disabled for NVIDIA 1.0 cards, which should not affect ROCm HIP
2020-09-22 22:34:24 +03:00
7b4304577a
add -std=c++11 flag to compilation of all .cpp files on Linux
2020-09-22 10:58:54 -04:00
2d7b6a9008
remove dead code
2020-09-22 10:12:59 -04:00
b878403aee
update a few more singularity container definitions for doc build requirements
2020-09-22 06:01:34 -04:00
1eebdcbd03
fix obvious bugs
2020-09-22 05:34:29 -04:00
b876f451f8
make compiler choice overridable
2020-09-22 05:34:12 -04:00
f186eb7005
be more selective about which elements not to display
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we only want to skip the redundant User-Documentation and Programmer-Documentation captions
2020-09-21 22:41:19 -04:00
54aacc47ea
add section about citing LAMMPS
2020-09-21 22:40:36 -04:00
cc8b042abf
cmake: export LAMMPS_LIB_NO_MPI for serial version
2020-09-21 12:54:56 -06:00
fbcb888ec0
cmake: do not install install mpi.h
2020-09-21 12:41:34 -06:00
51b900b043
Merge remote-tracking branch 'origin/master' into cmake_install_fix
2020-09-21 12:39:51 -06:00
36fdba32e7
Merge pull request #2382 from junghans/cmake_install_fix_2
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cmake: install missing utils.h
2020-09-21 13:29:29 -04:00
7eab154786
one-line bug when checking for molecule fragments
2020-09-21 11:01:04 -04:00
a1407de09d
have make yes/no package terminate with error status for non-existing packages
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this closes #2387
2020-09-21 07:09:13 -04:00
c7c7d2f474
Merge pull request #2377 from akohlmey/move-version-to-lammps
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Move the members `version` and `num_ver` form Universe class to LAMMPS class
2020-09-21 02:10:08 -04:00
29a7d598ac
update formatting style to be more consistent
2020-09-21 02:04:58 -04:00
0a11cc5eb9
make code valgrind clean
2020-09-21 01:55:07 -04:00
486131f4c5
fix segmentation fault bug in USER-PTM. closes #2386
2020-09-21 01:54:36 -04:00
0951fea738
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
2020-09-20 19:20:42 -04:00
acb5fd2ebf
Simplify GenerateBinaryHeader utility
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The function implementation was incomplete for handling the case
of multiple files. It would generate wrong C code in case more than
one files were specified. Since we don't have this use case, it's
safe to only leave the single input file implementation.
Closes issue #2294
2020-09-20 18:24:43 -04:00
7d07d04989
Use correct library for unit test if LAMMPS_MACHINE_NAME is set
2020-09-20 17:52:24 -04:00
54b9e60dd0
reformat
2020-09-20 14:06:40 -04:00
4cbf821af3
modernize example
2020-09-20 14:03:13 -04:00
774bffe623
relax result precision requirement somewhat
2020-09-20 13:57:04 -04:00
f2bb835e23
cmake: install missing utils.h
2020-09-20 10:44:54 -06:00
dfd447f570
Add missing tools for PDF index build to containers
2020-09-19 23:07:24 -04:00
61ce73273b
Add missing -u flag for unbuffered PyLammps tests
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Addresses issue #2380
2020-09-19 23:07:13 -04:00
92f8398bed
check more thoroughly for prerequisites to translate the PDF manual. update doc/README
2020-09-19 18:16:52 -04:00
705a9a0a8b
cmake: do not install mpi.h without library
2020-09-19 15:12:36 -06:00
f72fb7290b
fix links
2020-09-19 16:28:20 -04:00
