9895d8436a
update/clean downloading the ML-PACE/v.2021.10.25.tar.gz
2021-10-27 16:03:44 +02:00
a063209b2b
update URL and filename for offline scripts
2021-10-27 08:31:36 -04:00
85433e8bd1
use true/false instead of 1/0 detected and changed by clang-tidy
2021-10-20 12:41:02 -04:00
657fcfa30d
added support for dihedral (torsion) calcs
2021-10-19 17:29:53 -06:00
a2f62ae2db
angles issue with angle vs anglep
2021-10-19 16:10:51 -06:00
d857685e74
use emplace_back() instead of push_back()
2021-10-14 01:31:48 -04:00
3ad75c40ec
catch up on previous clang-tidy refactor for files that were skipped before
2021-10-13 23:59:43 -04:00
aab3e085a2
silence compiler warning on windows
2021-10-06 16:49:48 -04:00
9fc23a2bda
make use of platform namespace functions
2021-10-06 07:10:04 -04:00
485796f387
Merge branch 'master' into platform-namespace
2021-10-04 15:19:12 -04:00
6e54295b38
pre-built singularity images have been removed due to lack of interest
2021-10-04 11:34:28 -04:00
37bfe3d0ce
integrate platform sub-namespace into source code and documentation
...
this updates function calls to functions that have been moved from
the utils namepsace or the Info class to platform::
2021-10-02 16:55:11 -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
ea030c6dd8
Merge branch 'master' into collected-small-changes
2021-09-26 18:12:40 -04:00
9df8a12235
include zstd libs in windows build
2021-09-25 15:18:14 -04:00
1b1b6298cd
Merge remote-tracking branch 'origin/master' into container_updates
2021-09-22 16:29:42 -04:00
f5fa892ec8
Merge pull request #2916 from rbberger/rocm_updates
...
Updates to support ROCm 4.3 in GPU package
2021-09-22 16:23:19 -04:00
12406b90a1
more iwyu header updates
2021-09-18 21:24:01 -04:00
2b3a09ac88
a few remaining updates to include statements
2021-09-18 16:36:44 -04:00
bca99f684f
update list and order of include files from include-what-you-use analysis
2021-09-18 14:16:48 -04:00
385220fd4b
format changes
2021-09-17 22:50:15 -04:00
f9cd6a384b
Add Rocky Linux 8 container definition
2021-09-09 10:45:30 -04:00
8da122c6a4
RHEL8/CentOS8 PowerTools is now powertools
2021-09-09 10:31:17 -04:00
5c1fa54750
Update more definition files
2021-09-08 18:11:40 -04:00
d5f70ed347
Update container definitions to include PLUMED 2.7.2
2021-09-08 17:43:12 -04:00
9fb29b165d
Update CUDA container definitions to CUDA 11.4
2021-09-08 17:40:48 -04:00
b74a32c1e3
Update Singularity definitions to use ROCm 4.3
2021-09-08 16:07:54 -04:00
909376b14b
Merge branch 'master' into collected-small-changes
2021-09-07 13:32:21 -04:00
e070766915
including lmpwindows.h globally from lmptype.h does more harm than good
...
this addresses some (cross) compilation issues locally.
in the long run, this should be addressed by implementing issue #1884
where platform specific functionality is wrapped into a small library
of generic functions adapted for LAMMPS' needs (like utils:: does for
non-portable convenience functions).
2021-09-07 10:39:16 -04:00
0286c3e2be
treat Py_Finalize() more like MPI_Finalize()
...
this is done by
- not automatically calling Py_Finalize() when destructing a python interpreter
- adding wrapper functions so that the call to Py_Finalize() is hidden
and skipped if Python support is no included.
- call the Python::finalize() wrapper in main.cpp (similar to the equivalent Kokkos function)
- add a wrapper of that call to the C library interface
2021-09-04 13:53:51 -04:00
8db2d64f11
Updates to support ROCm 4.3 in GPU package
2021-08-31 17:56:01 -04:00
4eef3eaac6
Merge branch 'master' into collected-small-changes
2021-08-27 14:58:42 -04:00
115d8d7c44
update Tinker conversion tool
2021-08-26 15:12:02 -06:00
e20d66ac19
avoid module name conflict
2021-08-26 06:36:17 -04:00
484f2f4c95
must exclude two more folders from whitespace checking
2021-08-26 01:05:14 -04:00
0aded3931b
convert to Fortran 2003
2021-08-26 00:37:25 -04:00
4b707b8684
small tweak
2021-08-26 00:35:43 -04:00
f13fe138cc
apply clang-format
2021-08-26 00:35:31 -04:00
61855c5058
apply whitespace checking/fixing also to free-format Fortran files
2021-08-25 23:46:48 -04:00
4846d8283e
convert chain.f to fortran 90+ style free format file chain.f90
...
this is to maintain compatibility with some newer fortran compilers
that do not support legacy style fortran by default anymore.
2021-08-25 18:38:08 -04:00
b2b807f9b9
initial version of AMOEBA/HIPPO force field files
2021-08-25 13:53:31 -06:00
af14e3227d
skip folders/files in lib with downloaded content
2021-08-24 10:32:10 -04:00
d72d8fa938
we require python 3.5 or later
2021-08-23 21:43:06 -04:00
0c7cf3cdaa
protect against use with Python 2.x, use full absolute directory path internally
2021-08-22 22:47:09 -04:00
0c4752b858
add support to check for tabs as whitespace errors including option to fix
2021-08-22 20:43:08 -04:00
832f6499ed
add suppression for OpenMP in newer GCC compilers
2021-08-15 18:39:42 -04:00
bc6dfdb656
update readme
2021-08-04 17:44:56 -04:00
bb9c0630f8
suppressions for readline function calls from lammps-shell
2021-08-04 17:06:02 -04:00
53050a0429
add suppressions for FlexiBLAS on Fedora
2021-08-02 15:45:32 -04:00
