b41b2c9bfc
must destroy before allocate to avoid leaking
2024-08-02 17:44:38 -04:00
739537930d
use utils::numeric() instead of atof and improve error messages in QEQ package
2022-12-07 13:35:57 -05:00
2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
369b8365bf
update QEQ, ASPHERE, and KIM packages to use new neighbor list request API
2022-03-08 05:16:55 -05:00
4c0192cae1
rename forward communication functions for pair, fix, compute, and dump
2022-02-21 21:15:10 -05:00
69a3b5b215
move common init() code into base class. warn when used with fix efield
2021-10-13 18:54:10 -04:00
f641b1c659
final chunk of changes to apply utils::logical()
2021-09-23 07:30:40 -04:00
bca99f684f
update list and order of include files from include-what-you-use analysis
2021-09-18 14:16:48 -04:00
757e2f8cff
Merge branch 'master' into refactor-reaxff-parser
...
# Conflicts:
# doc/src/fix_qeq_reax.rst
# src/OPENMP/reaxc_bond_orders_omp.h
# src/OPENMP/reaxc_bonds_omp.h
# src/OPENMP/reaxc_forces_omp.h
# src/OPENMP/reaxc_hydrogen_bonds_omp.h
# src/OPENMP/reaxc_init_md_omp.cpp
# src/OPENMP/reaxc_init_md_omp.h
# src/OPENMP/reaxc_multi_body_omp.h
# src/OPENMP/reaxc_nonbonded_omp.h
# src/OPENMP/reaxc_torsion_angles_omp.h
# src/OPENMP/reaxc_valence_angles_omp.h
# src/OPENMP/reaxff_omp.h
# src/Purge.list
# src/QEQ/fix_qeq.cpp
# src/QEQ/fix_qeq.h
# src/QEQ/fix_qeq_dynamic.cpp
# src/QEQ/fix_qeq_fire.cpp
# src/REAXFF/fix_qeq_reax.cpp
# src/REAXFF/reaxc_allocate.h
# src/REAXFF/reaxc_bond_orders.h
# src/REAXFF/reaxc_bonds.h
# src/REAXFF/reaxc_control.h
# src/REAXFF/reaxc_defs.h
# src/REAXFF/reaxc_ffield.h
# src/REAXFF/reaxc_forces.h
# src/REAXFF/reaxc_hydrogen_bonds.h
# src/REAXFF/reaxc_init_md.cpp
# src/REAXFF/reaxc_init_md.h
# src/REAXFF/reaxc_io_tools.cpp
# src/REAXFF/reaxc_io_tools.h
# src/REAXFF/reaxc_list.h
# src/REAXFF/reaxc_lookup.h
# src/REAXFF/reaxc_multi_body.h
# src/REAXFF/reaxc_nonbonded.h
# src/REAXFF/reaxc_reset_tools.h
# src/REAXFF/reaxc_system_props.cpp
# src/REAXFF/reaxc_system_props.h
# src/REAXFF/reaxc_tool_box.h
# src/REAXFF/reaxc_torsion_angles.h
# src/REAXFF/reaxc_traj.cpp
# src/REAXFF/reaxc_traj.h
# src/REAXFF/reaxc_types.h
# src/REAXFF/reaxc_valence_angles.h
# src/REAXFF/reaxc_vector.cpp
# src/REAXFF/reaxc_vector.h
# src/REAXFF/reaxff_api.h
# src/REAXFF/reaxff_defs.h
# src/REAXFF/reaxff_inline.h
# src/REAXFF/reaxff_types.h
# src/text_file_reader.cpp
# src/text_file_reader.h
# unittest/force-styles/tests/atomic-pair-reax_c.yaml
# unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml
# unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml
2021-07-12 14:25:47 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
6b04ebd617
Merge branch 'master' into varargs-log-error-functions
2021-04-26 13:27:58 -04:00
e9e0bb71b6
Use varargs version of Error:all() and Error::one() where applicable
2021-04-25 21:30:51 -04:00
4738337e47
update/trim list of include files according to the IWYU principle
2021-04-24 13:22:39 -04:00
2a7e662d71
more whitespace
2021-04-20 20:14:30 -04:00
799fb284c8
small updates to the QEQ package for better testing
...
- add a "warn no/yes" keyword/value pair to allow turning of the convergence warning
- add a scalar compute to retrieve the number of QEq itration from the fix
- update the buck example input to run all QEq methods from a common restart
- document changes
2021-04-20 14:00:51 -04:00
bb0be962a9
eliminate use of s(n)printf() in QEQ package
2021-04-11 16:44:46 -04:00
183b30abd7
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
51a20175c9
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
13d4fbdcfb
clean up includes in QEQ, REPLICA, and RIGID packages
2019-07-07 16:27:59 -04:00
416911aa7e
more rearranging of include file order to put implementation headers first
2019-07-03 21:57:39 -04:00
1991ff6c48
consistent formatting: replace "if( XXX)" with "if (XXX)"
2018-12-29 17:08:12 -05:00
f25bfd5931
consistent formatting: replace "if( XXX )" with "if (XXX)"
2018-12-29 17:04:28 -05:00
92a4dc25b1
Fix unused params in packages ( #1076 )
2018-08-24 10:42:08 -06:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
ee862d8bf5
replace leading tabs
2018-03-16 12:34:33 -04:00
4bad52f30c
fix typos
2017-04-17 17:52:06 -04:00
354e20f431
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-30 20:04:06 +00:00
dc2d3afff5
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13011 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-01-30 22:22:31 +00:00
4a975dd8cf
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12957 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-01-19 23:49:20 +00:00
1eb5be1591
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12950 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-01-19 22:14:11 +00:00
f51b6d103b
Restoring qeq files
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12749 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-11-19 22:43:21 +00:00
72a1dc1552
Fixing bug in qeq
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12748 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-11-19 21:05:07 +00:00
2d840c556b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12742 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-11-19 19:41:23 +00:00
59c9f7af48
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12741 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-11-19 19:39:09 +00:00
166a9c5bc7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12621 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-10-07 23:03:23 +00:00
c9c83405ab
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12447 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-09 13:59:16 +00:00
a0b94e9053
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12434 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-08 15:44:38 +00:00
