5548704700
Move stateless functions to separate module, improve style
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- use static/const
- return instead of ptr-parameter, &ref if more than one return
- replace macros from header with inline functions
- remove useless/old comments
2017-06-30 15:37:26 +02:00
e0939ac795
Re-Run clang-format
2017-06-30 12:28:22 +02:00
d5921e9fb9
consolidate and update error message and read_data documentation for the updated read_data command
2017-06-29 16:30:49 -04:00
aa3f4b7690
change the handling of reading "extra XXX per atom", so that the final choice is the larger of the value in the file and the keyword
2017-06-29 16:09:23 -04:00
38075455b6
new keywords for read_data: extra/X/per/atoms + changes to docs
2017-06-28 17:55:30 -07:00
fa30635465
Revert "added feature to write_data.cpp to support "extra bonds" (angles,dihedrals,impropers,special)."
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This reverts commit 0c2f7c74be
2017-06-28 17:48:32 -07:00
0c2f7c74be
added feature to write_data.cpp to support "extra bonds" (angles,dihedrals,impropers,special).
2017-06-28 14:12:03 -07:00
91bce7ccf9
Replaced std::fabs with fabs.
2017-06-28 09:48:00 -04:00
d0470799ac
consistently check for all per-atom-type masses being set only when per-atom masses are not set
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rather than placing an if statement around every incidence of calling atom->check_mass() to ensure it is only called when per atom masses are not set, we place that check _inside_ Atom::check_mass(). This avoids unexpected error messages.
2017-06-28 06:26:21 -04:00
076990c28a
Updated Gaussian bump so that it has a better taper function.
2017-06-27 16:48:33 -04:00
661e51b607
remove non-ascii characters and spell check
2017-06-27 00:38:53 -04:00
d076040471
use itemized list instead of paragraphs for links at the top
2017-06-27 00:24:04 -04:00
2f9c0a3b8e
more formatting issues addressed
2017-06-27 00:23:10 -04:00
b9d213ee2b
update formatting for contributing ToC
2017-06-27 00:21:29 -04:00
fa3c7727e1
contributing guidelines, issue and pull request template are now feature complete
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This is still a draft and in need of editing, proofreading and testing for formatting.
2017-06-27 00:17:37 -04:00
9fec8a0470
Remove clean_copy function from pair_vashishta_kokkos
2017-06-26 10:56:03 -06:00
b889776557
Fixing memory leak in Kokkos neighborlist
2017-06-26 10:51:26 -06:00
8fca667e4b
Change indexing of remaining variables and locals
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- Voigt index tables
- local variables
- remove shims from header
2017-06-26 18:09:11 +02:00
ea4d11fc5e
Merge branch 'master' into USER-DPD_kokkos_testing
2017-06-26 09:36:30 -06:00
f7077d9672
Merge branch 'collected-bugfixes' of github.com:akohlmey/lammps into collected-bugfixes
2017-06-26 11:27:31 -04:00
f89a7266bf
make USER-INTEL compilable again with gcc and without OpenMP active
2017-06-25 23:57:42 -04:00
1257955662
Merge branch 'master' of https://www.github.com/lammps/lammps
2017-06-23 19:31:43 -04:00
1370385c8c
patch 23Jun17
2017-06-23 17:10:59 -06:00
2240c3d7d3
Merge pull request #548 from lammps/doc-update
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doc page clarifications for CHARMM energy and dipole pre-factors
2017-06-23 16:48:37 -06:00
4fcbd58d5a
doc page clarifications for CHARMM energy and dipole pre-factors
2017-06-23 15:54:14 -06:00
c2c6dc1458
remove spurious comment line
2017-06-23 16:24:37 -04:00
18983c307e
fix qeq/reax/omp bugfix from metin
2017-06-23 16:24:00 -04:00
25a5d12af3
Merge pull request #541 from lammps/charmm
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use CHARMM energy conversion factor with new CHARMM pair styles
2017-06-23 09:10:04 -06:00
05fbf93455
skip deleting internal data before setup has been run
2017-06-23 10:37:00 -04:00
73b948dcfc
pppm must be fully reinitialized after switching to triclinic box to avoid memory corruption
2017-06-23 10:01:45 -04:00
374eef2b17
add first draft of issue template
2017-06-23 01:13:10 -04:00
dc7243838b
first draft of a contributor's guide file
2017-06-23 00:54:20 -04:00
57d5cfede3
add first draft of a pull request template
2017-06-22 23:07:09 -04:00
feb500b526
reword the kspace_modify fftbench keyword docs to reflect the current state (i.e. off by default) of code
2017-06-22 19:17:41 -04:00
a714b57741
make neighbor list reset message for minimization more explicit
2017-06-22 19:07:57 -04:00
c5430b0a26
print info messages when changing qqr2e constant in fully CHARMM compatible pair styles
2017-06-22 18:41:44 -04:00
c081d383d1
Merge branch 'master' of https://www.github.com/lammps/lammps
2017-06-22 18:37:37 -04:00
f8364342c2
port corrected triclinic handling from pppm/tip4p to pppm/tip4p/omp
2017-06-22 18:12:28 -04:00
488d1b7a79
correct find_M() function in pppm/tip4p to properly account for ghost atoms not being in lamda space with triclinic cells
2017-06-22 17:36:18 -04:00
dadd1c8b4d
Remove neigh_f2c/c2f, related cleanup
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- neighbour lists now use C indexing
- removed many arr*v() macros
- removed some unneccessary pointers
- minor reformatting
2017-06-22 19:02:14 +02:00
60c3f3d64c
use CHARMM energy conversion factor with new CHARMM pair styles
2017-06-22 09:15:15 -06:00
7a4a569859
Merge pull request #540 from lammps/neighrespa
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fix issue with rRESPA inner/middle neighbor lists
2017-06-22 07:54:12 -06:00
4fc3f4f7e5
Merge pull request #538 from akohlmey/collected-small-changes
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Collected small changes and bugfixes
2017-06-22 07:52:21 -06:00
f092da80a9
Fix some shadowing warnings
2017-06-22 13:28:12 +02:00
b0ddabbcde
update examples for fix filter/corotate to comply with new CHARMM restrictions
2017-06-22 00:19:21 -04:00
b9029ada77
fix bug in incorrect use of O coordinate instead of M coordinate in pppm/tip4p
2017-06-22 00:07:59 -04:00
de3157f720
document new restrictions to CHARMM compatible dihedral styles
2017-06-21 19:31:40 -04:00
0c6a751751
may check for 1-4 scaling factors in CHARMM dihedral styles only when "weightflag" is set, since they may be used with amber
2017-06-21 19:29:31 -04:00
612b44a895
enforce using 'special_bonds charmm' for dihedral styles charmm and charmmfsw
2017-06-21 19:15:52 -04:00
684b7334a5
enforce that CHARMM dihedral styles are run at the same r-RESPA level as pair
2017-06-21 19:08:02 -04:00
