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32903 Commits

Author SHA1 Message Date
Axel Kohlmeyer 248b7383c7
Merge remote-tracking branch 'github/develop' into collected-small-changes 
# Conflicts:
#	src/DIPOLE/pair_lj_cut_dipole_long.h
#	src/OPENMP/fix_nvt_sllod_omp.h
#	src/PHONON/fix_phonon.h
#	src/SPIN/pair_spin_dipole_cut.h
#	src/SPIN/pair_spin_dipole_long.h
#	src/STUBS/mpi.h
#	src/UEF/fix_nh_uef.h
#	src/fix_nvt_sllod.h
#	tools/coding_standard/homepage.py
 2022-10-24 15:50:50 -04:00
Axel Kohlmeyer 0146a19ed3
silence unrecognized pragma warnings 2022-10-24 15:42:17 -04:00
Axel Kohlmeyer 27b37ebad0
Merge pull request #3495 from akohlmey/update-email 
Update contact email address in LAMMPS sources
 2022-10-24 13:49:31 -04:00
Axel Kohlmeyer 3fe18c70ad
Merge pull request #3497 from jrgissing/bond/react-create_atoms_error_check 
Bond/react: create atoms error check
 2022-10-24 13:17:28 -04:00
Axel Kohlmeyer 2132b1d904
update developer reference text 2022-10-24 11:08:26 -04:00
Axel Kohlmeyer a7d55526e8
update developer info 2022-10-24 11:06:32 -04:00
Axel Kohlmeyer 3c4b0a0c04
expand homepage checker tool to check a few more folders and apply updates 2022-10-24 10:58:39 -04:00
Axel Kohlmeyer 43bd7cfaf4
Merge pull request #3498 from schererc/develop 
Update pair_threebody_table.cpp
 2022-10-24 10:24:45 -04:00
Axel Kohlmeyer b939ea55f6
allow `-kokkos on g 0` without GPU support, report GPUs only if ngpu > 0 2022-10-24 05:05:49 -04:00
Axel Kohlmeyer 1e2ffe6cb7
must bootstrap centos 7 from dockerhub now 2022-10-22 22:58:16 -04:00
Axel Kohlmeyer 7aea2b8840
update Plumed download to version 2.8.1 2022-10-22 22:57:53 -04:00
Axel Kohlmeyer 2aa1dfa6d6
replace one more suffix 2022-10-22 22:28:12 -04:00
Axel Kohlmeyer cd621e74f5
it is safer to do a >= comparison instead of == for floating point numbers 2022-10-22 15:03:37 -04:00
Axel Kohlmeyer 94627b3ef7
remove redundant curly braces 2022-10-22 14:54:53 -04:00
Christoph Scherer b96028eaf2
Update pair_threebody_table.cpp 
Correcting for hard coded ntheta = 79 in the extreme case that theta is exactly equal to 180.0 degrees.
 2022-10-22 16:38:37 +02:00
Axel Kohlmeyer 01a0cb35a3
modernize calls to access the list of fixes in the Modify class 2022-10-22 08:20:16 -04:00
Axel Kohlmeyer 43e3dc7a9e
use inline insertion sort for short array 2022-10-22 08:10:00 -04:00
Axel Kohlmeyer d038b049c9
avoid superfluous calls to utils::strdup and improve error messages 2022-10-22 08:09:23 -04:00
Axel Kohlmeyer 5725e3cb1d
silence compiler warning about not copying the final null byte 2022-10-22 08:08:16 -04:00
Jacob Gissinger 4f507b36da Update fix_bond_react.rst 2022-10-22 00:25:00 -04:00
Jacob Gissinger 007e6ffd95 bond/react: create atoms error check 
check that post-reaction template has 'Coords' section if it has 'CreateIDs' section
 2022-10-22 00:16:22 -04:00
Axel Kohlmeyer 165b6b4ba3
add workaround for missing links to fortran functions in sphinx output 2022-10-21 18:55:16 -04:00
Axel Kohlmeyer b5cd834c8f
small sphinx tweaks. require sphinx 5.2 or later. 2022-10-21 18:37:16 -04:00
Axel Kohlmeyer 6d8539e74f
tweak for portability 2022-10-21 15:42:11 -04:00
Axel Kohlmeyer 1d69e93330
make Linux behavior default for loading Python shared lib 
This adds portability to platforms like FreeBSD
 2022-10-21 15:32:55 -04:00
Axel Kohlmeyer caeaeb5d33
Python support in ML-IAP requires NumPy. Check for it if CMake supports it. 2022-10-21 15:31:41 -04:00
Axel Kohlmeyer 5c4bb611d1
find cythonize executable on recent FreeBSD versions 2022-10-21 11:25:13 -04:00
Axel Kohlmeyer 4d2661433f
try to make more portable (in case this ever gets ported to windows) 2022-10-21 09:28:46 -04:00
Axel Kohlmeyer ef83f78e1e
add md5sums for plumed 2.7.5 and 2.8.1, update default version to 2.8.1 2022-10-21 09:28:15 -04:00
Axel Kohlmeyer 12baf65d7a
correct implementation of quartic potential in pair style list 2022-10-21 02:25:40 -04:00
Axel Kohlmeyer b26716c44c
a few more updates 2022-10-20 23:11:45 -04:00
Axel Kohlmeyer df92e5f228
add one more folder to check 2022-10-20 23:11:18 -04:00
Axel Kohlmeyer 92f5c5efa1
check and convert a few more folders and files 2022-10-20 21:04:07 -04:00
Axel Kohlmeyer 146fb30d9d
fix up a non-standard location 2022-10-20 20:51:19 -04:00
Axel Kohlmeyer cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker 2022-10-20 20:36:03 -04:00
Axel Kohlmeyer 0af2f153de
check for and replace *really* old LAMMPS home page URL. apply fixes. 2022-10-20 20:07:12 -04:00
Axel Kohlmeyer 9685689ca6
check for and replace *really* old LAMMPS home page URL. apply fixes. 2022-10-20 18:05:55 -04:00
Axel Kohlmeyer 260db06f3e
cosmetic 2022-10-20 17:36:54 -04:00
Axel Kohlmeyer 676dfe0e64
add -nonbuf flag to help output 2022-10-19 14:44:57 -04:00
Axel Kohlmeyer c898eae40a
simplify 2022-10-19 14:31:42 -04:00
Axel Kohlmeyer ad54268544
silence compiler warning 2022-10-19 14:31:21 -04:00
Axel Kohlmeyer 0382b33c73
preserve suffixp during clear command 2022-10-19 12:08:05 -04:00
Axel Kohlmeyer 761a75329d
silence compiler warning 2022-10-19 11:20:34 -04:00
Axel Kohlmeyer 9d081a5916
more adjustments for bogus timer results on Intel OpenCL 2022-10-19 07:39:56 -04:00
Axel Kohlmeyer cbec6cdc6c
more detailed log message with replicate 2022-10-19 02:44:41 -04:00
W. Michael Brown f867adc541
GPU Package fix where timing disable could result in event/marker destruction before completion on accelerator during initialization. 2022-10-19 02:16:29 -04:00
W. Michael Brown 51c6eddd0d
Fix to make the property list empty for command queues when timing disabled. 2022-10-19 02:15:39 -04:00
Axel Kohlmeyer 78305edf71
delete atomfile style variables with `clear` command 2022-10-18 07:34:06 -04:00
Axel Kohlmeyer c10b5b02c0
Merge branch 'develop' into collected-small-changes 2022-10-17 22:40:01 -04:00
Axel Kohlmeyer b44e353d4a
Merge pull request #3489 from hammondkd/doc-fixes 
Doc fixes (round 4)
 2022-10-17 22:36:55 -04:00