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
8a35ea05bc
Prevent neigh list from copying "unique" stencil/bin
2021-09-28 15:33:44 -06:00
ee0d439bbd
Merge pull request #2963 from akohlmey/hybrid-one-coeff-bugfix
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Make sure the one_coeff flag is applied to hybrid sub-styles
2021-09-28 09:44:10 -04:00
b3c8f85ff9
make sure the one_coeff flag is applied to sub-styles
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since the check for Pair::one_coeff was moved to the Input class (to
reduce redundant code), hybrid substyles could "escape" that requirement.
Thus checks have to be added to the hybrid coeff() methods.
2021-09-28 04:39:46 -04:00
c4616d4a11
Merge pull request #2962 from akohlmey/doc-updates
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A few final updates to the LAMMPS manual
2021-09-27 20:39:06 -04:00
9d5aa757c3
Merge pull request #2961 from akohlmey/makefile-updates
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Add -std=c++11 to a number of machine makefiles for the traditional make build system
2021-09-27 19:42:49 -04:00
34fe792fad
freeze versions of pip packages for processing the manual of the stable version
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this way we avoid surprises in case one of the packages get updated
to an incompatible new version. these are know-to-work versions.
2021-09-27 18:31:46 -04:00
d171b92a57
Merge pull request #2959 from Colvars/fix-colvars-run0
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Fix Colvars output files not written with "run 0"
2021-09-27 18:08:45 -04:00
53e227766a
make "make package-update" and "make package-overwrite" less verbose
2021-09-27 18:01:37 -04:00
09e0214f7d
remove references to USER packages, have package lists alphabetically sorted
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"make package-update" or "make pu" must be processed in the special order
because of inter-package dependencies
2021-09-27 18:01:01 -04:00
913ce25a01
small tweak
2021-09-27 17:13:32 -04:00
9c4a82f286
be more specific about what the name of the LAMMPS executable can be
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also provide a few more examples without a machine suffix
2021-09-27 16:50:25 -04:00
9dbd5bb27d
copy request to mention lammps.org form home page instructions for citing
2021-09-27 16:49:29 -04:00
395e22457c
add -std=c++11 to a number of machine makefiles for traditional make build
2021-09-27 16:28:55 -04:00
7601001632
Fix Colvars output files not written with "run 0"
...
See:
https://github.com/Colvars/colvars/commit/ff2f0d39ee5
which fixes a bug introduced in:
https://github.com/Colvars/colvars/commit/1e964a542b
The message applies to NAMD, but the logic used in LAMMPS when handling "run 0" is very similar.
The Colvars version string is also updated, however this commit does not
include other changes, such as the following:
https://github.com/Colvars/colvars/pull/419
which were not fully completed before the LAMMPS Summer 2021 finalization.
2021-09-27 13:38:30 -04:00
7b11f916b7
Merge pull request #2952 from akohlmey/collected-small-changes
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Final changes and bugfixes for the stable release
2021-09-26 20:18:34 -04:00
ea030c6dd8
Merge branch 'master' into collected-small-changes
2021-09-26 18:12:40 -04:00
f3b1da83f7
Merge pull request #2956 from stanmoore1/kk_eam_alloy
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Fix bug in Kokkos pair_eam_alloy on GPUs
2021-09-26 17:57:03 -04:00
b1d65f001e
Merge pull request #2949 from ellio167/kim-print-dirs
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Add log file printing of KIM search directories in 'kim init'
2021-09-26 16:34:15 -04:00
b24079fe33
cleaner variant of version check, add directory numbering
2021-09-26 11:24:03 -04:00
18a3728800
Adjust for kim-api bug
2021-09-26 08:36:02 -05:00
9da8c932ab
make check more obvious
2021-09-25 21:33:10 -04:00
0534d98987
update .gitignore for recent additions
2021-09-25 15:54:33 -04:00
9df8a12235
include zstd libs in windows build
2021-09-25 15:18:14 -04:00
64cfd90eeb
apply current include file conventions
2021-09-25 13:36:39 -04:00
6f87b1236a
cosmetic
2021-09-25 10:42:52 -04:00
53e773e438
calling fwrite() with a null pointer causes undefined behavior. avoid it.
2021-09-25 10:18:55 -04:00
1435a96d6e
Fix bug in Kokkos pair_eam_alloy
2021-09-25 07:20:24 -06:00
530912a930
detect double precision support according to OpenCL specs (1.2 and later)
2021-09-25 07:20:52 -04:00
24c9bd4cd2
silence output from hwloc when launching LAMMPS
2021-09-24 23:42:33 -04:00
0b2a4ec4e7
Building voro++ lib as part of LAMMPS requires the "patch" program
2021-09-24 17:07:59 -04:00
85bc9911b8
use proper integer type for atom IDs
2021-09-24 16:57:06 -04:00
b3a8a7bf6f
in floating point math a*b may be zero even if both a>0 and b>0
2021-09-24 16:43:07 -04:00
4d9cef823d
must use a soft core potential to avoid a singularity
2021-09-24 16:22:44 -04:00
2df1107561
fix string formatting bugs in fix npt/cauchy
2021-09-24 15:52:01 -04:00
973cf017a9
do not call memset on a null pointer
2021-09-24 15:32:59 -04:00
42dca75225
add check and suitable error message when fp64 is required but not available
2021-09-24 12:17:58 -04:00
31f9f17c1b
Merge pull request #2917 from akohlmey/programmer-guide-updates
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Updates to the Programmer guide section of the manual
2021-09-24 11:27:01 -04:00
46f331095a
update some formulations as suggested by @sjplimp
2021-09-23 13:51:06 -04:00
16ab49cff4
update citation info with new LAMMPS paper reference and acknowledge it
2021-09-23 11:59:43 -04:00
5ef4913ebb
Merge remote-tracking branch 'github/master' into programmer-guide-updates
2021-09-23 11:16:31 -04:00
17ba0d5804
possible workaround for some GPU package neighbor list issue
2021-09-22 21:47:32 -04:00
7792a4db6b
Merge pull request #2932 from rbberger/container_updates
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Container definition updates
2021-09-22 17:37:50 -04:00
1b1b6298cd
Merge remote-tracking branch 'origin/master' into container_updates
2021-09-22 16:29:42 -04:00
