ba44d6aba2
must set define to "see" the lammps_open() library function
2021-10-09 10:20:47 -04:00
b5061b69be
add warning to fix reaxff/species to explain the impact of large averaging
2021-10-07 20:46:01 -04:00
30c146457a
improve messages
2021-10-07 20:29:01 -04:00
7372211d90
there is no more need to keep a copy of the arguments
...
this also eliminates buffer overflow bugs where the terminating 0 bytes
of copied strings are overwritten causing the fix to fail.
2021-10-07 07:42:13 -04:00
5059bfe32b
add Stan to Modify class as co-codeowner
2021-10-06 12:09:20 -04:00
340207988c
fix a couple more bugs like in 5246cedda6
2021-10-05 10:36:25 -04:00
9f2c5116fa
make lammps and msi2lmp man pages use section 1
2021-10-05 07:35:26 -04:00
ab51c1bd3d
Merge pull request #2977 from akohlmey/collected-small-changes
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Collected small changes
2021-10-04 11:07:03 -07:00
c6a15064b3
Merge pull request #2976 from stanmoore1/update_gitignore
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Update .gitignore file in /src
2021-10-04 10:10:23 -07:00
6e54295b38
pre-built singularity images have been removed due to lack of interest
2021-10-04 11:34:28 -04:00
9d96e10048
silence compiler warning
2021-10-04 07:32:25 -04:00
dc2453a22b
silence some compiler warnings
2021-10-04 06:56:13 -04:00
5246cedda6
Fix misplaced MPI calls bug in pair style drip
2021-10-04 06:50:38 -04:00
203b779622
also update eigen download for traditional build
2021-10-02 23:17:08 -04:00
45ea2b0431
update eigen3 to the latest release and move download to our own server
2021-10-02 22:52:03 -04:00
373dbcd9ae
fix typo
2021-10-02 16:40:05 -04:00
35bef7b1d3
unfreeze versions of python packages used to build the documentation
2021-10-02 16:32:58 -04:00
0cbf70a385
make compatible with C
2021-10-01 15:24:59 -04:00
60c6669d68
Remove lammpsplugin.h from .gitignore
2021-10-01 13:21:42 -06:00
cf06620538
raise the C++ standard to be at least C++14 when Kokkos is enabled.
...
This still allows to request a later standard for as long as it is C++14 or later
2021-10-01 15:16:40 -04:00
139dfd89e2
for improved C++20 compatibility
2021-10-01 15:14:53 -04:00
cc2d08506e
accelerator_*.h files should not be ignored
2021-10-01 12:55:39 -06:00
bed1ff9a95
Remove more files from .gitignore
2021-10-01 12:46:06 -06:00
61c465c6f3
simplify creation of computes in fix ipi and fix plumed
2021-10-01 14:32:19 -04:00
7e7b8acf4b
Update .gitignore
2021-10-01 12:12:53 -06:00
05b368e1c6
Merge pull request #2971 from lammps/doc-thermostats
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Clarify thermostat doc pages to mention applying the thermostat only to regions of atoms
2021-10-01 12:18:38 -04:00
912d55c46a
Merge pull request #2975 from rbberger/external_kokkos_fix
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Avoid assertions in PythonCapabilities check when using external KOKKOS
2021-10-01 11:56:43 -04:00
dcf4b75ca2
Merge pull request #2973 from akohlmey/32bit-pointer-bugfix
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32-bit pointer bugfix in bond/angle style gaussian
2021-10-01 11:36:26 -04:00
211df8b7b0
Avoid assertions in PythonCapabilities check when using external KOKKOS
2021-10-01 11:08:02 -04:00
434c170097
apply clang-format
2021-10-01 00:58:38 -04:00
01fb33cb5d
fix memory allocation bug causing memory corruption on 32-bit arches
2021-10-01 00:57:02 -04:00
b5b2f5c03c
additional tweak
2021-09-30 17:11:49 -06:00
f20bd63edf
clarify doc pages for thermostatting fixes to mention regions
2021-09-30 16:55:22 -06:00
4d84ceb822
Merge pull request #2951 from akohlmey/parse-logical-keyword
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Add utility function to parse boolean parameters
2021-09-30 00:09:37 -04:00
56cd66a6c3
Merge branch 'master' into parse-logical-keyword
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# Conflicts:
# src/H5MD/dump_h5md.cpp
2021-09-29 23:05:59 -04:00
c30ba70fab
Merge pull request #2957 from akohlmey/next_release_version
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Step version strings for stable release
2021-09-29 20:40:00 -04:00
8d6adfa0d1
Merge pull request #2966 from akohlmey/cmake-tweaks
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Tweaks to CMake build for portability and early detection of build problems
2021-09-29 19:46:33 -04:00
111e9d9060
Merge pull request #2969 from jrgissing/bond/react-make-Nevery-per-reaction
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bond/react: fix nevery keyword bug
2021-09-29 18:42:00 -04:00
7fbd2138bd
recover cross-compilation with mingw64
2021-09-29 15:13:55 -04:00
a5ed701908
make Nevery keyword per-reaction
2021-09-29 14:40:22 -04:00
dd4b195552
silence compiler warnings
2021-09-29 14:04:01 -04:00
2651e6ec2f
make C library example work with strict C compilers
2021-09-29 10:37:15 -04:00
81d3eb0b2e
add missing keyword
2021-09-29 10:29:09 -04:00
3381f72b80
correctly handle Tcl stub library if available
2021-09-29 09:19:47 -04:00
b4307e2354
only need Tcl not Tk to compile Tcl swig wrapper
2021-09-29 09:01:01 -04:00
aa59f7bd91
must have patch command available to compile ScaFaCoS
2021-09-29 07:50:53 -04:00
af7c613200
portability improvement
2021-09-29 07:50:13 -04:00
f7238de5d5
detect and error out if BLAS/LAPACK libraries variables are a list
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This will cause external project compilation to fail since the semi-colons
are converted to blanks, but one cannot properly escape the variables.
So far the only viable solution seems to be to convert the scripts from
using ExternalProject_add() to FetchContent and add_subdirectory()
2021-09-29 07:45:07 -04:00
23e173d44f
compiling ML-HDNNP with downloaded n2p2 lib requires the sed command
2021-09-29 07:27:49 -04:00
9e49a934c2
Merge pull request #2965 from stanmoore1/neigh_cutoff
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Bugfix: prevent neigh list from copying "unique" stencil/bin
2021-09-28 19:28:32 -04:00
