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
a3bfcc68ef
add libgomp suppression for newer GCC
2021-08-02 15:45:15 -04:00
3ff096e517
Merge pull request #2848 from akohlmey/collected-small-changes
...
Collected small changes for the next patch release
2021-07-27 14:24:12 -04:00
f39c5178d8
update plumed to version 2.7.2 and drop workaround for 2.7.1
2021-07-27 09:56:52 -04:00
fdc75dcf35
add lammps_gather_bonds() function to the C library interface
2021-07-26 18:32:06 -04:00
ff7f2e78a1
Merge branch 'master' into fix-external-python-support
2021-07-22 23:09:54 -04:00
d0a654097f
Merge branch 'collected-small-changes' into refactor-reaxff-parser
2021-07-22 16:46:07 -04:00
f8f4af471f
general rename of files, styles, and keywords from "reax/c", "reax", or "reaxc" to "reaxff"
2021-07-21 21:52:25 -04:00
72744ea441
update swig interface file to the latest changes in the c library header
2021-07-21 12:08:19 -04:00
d7edc95193
Update init_http_cache.sh
2021-07-21 11:34:43 -04:00
13147707aa
Add utility script to help update URLs for offline tool
2021-07-21 11:33:11 -04:00
34fa0da60e
Merge branch 'master' into package-reorganization-step1
...
# Conflicts:
# doc/src/Packages_details.rst
2021-07-02 13:24:49 -04:00
878795e64a
bulk rename of remaining USER- packages
2021-06-29 20:12:59 -04:00
9a740a4a60
add lammps_kokos_finalize() support to various LAMMPS wrappers and document
2021-06-27 17:07:42 -04:00
480fd39342
OpenMP suppression updates
2021-06-13 22:34:06 -04:00
e99e2ead68
update valgrind suppressions for newer GCC compilers
2021-06-13 18:28:42 -04:00
0ee6cf798c
include cythonize for building MLIAP with Python support
2021-06-06 18:25:47 -04:00
56b9de1d6b
Merge remote-tracking branch 'github/master' into collected-small-changes
2021-06-04 11:38:31 -04:00
d74d7cfd5f
Merge pull request #2789 from rbberger/gpu_hip_fixes
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More GPU fixes for HIP
2021-06-04 01:08:53 -04:00
067fd48b57
Merge remote-tracking branch 'github/master' into collected-small-changes
...
# Conflicts:
# python/lammps/__init__.py
# python/lammps/core.py
2021-06-04 00:28:32 -04:00
4a8b460201
update singularity container definition file for Fedora 34
2021-06-03 14:04:59 -04:00
7e05c6f8fd
Update ROCm container defintiion and add missing lib path
2021-06-02 14:40:37 -04:00
249a2a6783
Sync copies of pizza
2021-06-02 13:09:52 -04:00
185664824e
address LGTM issues
2021-05-31 12:01:05 -04:00
2e6a0112d3
update URLs in some more files
2021-05-24 16:19:37 -04:00
e7ed20d307
hack to allow processing individual files. handle a few more substitutions
2021-05-24 15:53:21 -04:00
63ecb77303
fix some more URLs
2021-05-24 15:38:27 -04:00
0b538b1922
add tool to fix LAMMPS homepage URLs
2021-05-23 19:49:32 -04:00
