| .. |
|
ASPHERE
|
apply simplifications to standard packages
|
2020-06-29 00:06:28 -04:00 |
|
BODY
|
allow fix nvt/body npt/body and nph/body to be used for groups other than "all"
|
2020-07-16 17:56:56 -04:00 |
|
CLASS2
|
simplify class2 dihedral and improper
|
2020-06-29 01:09:43 -04:00 |
|
COLLOID
|
Fix typo
|
2020-03-14 13:57:48 +09:00 |
|
COMPRESS
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
CORESHELL
|
inherited single function doesn't match, we need to set single_enable to 0
|
2020-08-06 16:09:21 -04:00 |
|
DEPEND
|
…
|
|
|
DIPOLE
|
formatting update
|
2020-08-04 07:17:28 -04:00 |
|
GPU
|
Fix typo in pppm_gpu.cpp
|
2020-08-19 14:25:06 -06:00 |
|
GRANULAR
|
relative threshold for contact frame update based on tangential critical force
|
2020-08-21 13:20:53 -05:00 |
|
KIM
|
silence compiler warnings about signed vs. unsigned ints
|
2020-08-18 15:51:06 -04:00 |
|
KOKKOS
|
Fix Kokkos HIP compile error
|
2020-08-26 11:45:24 -05:00 |
|
KSPACE
|
Fixes segfault due to uninitialized pointers
|
2020-08-27 19:02:02 -04:00 |
|
LATTE
|
more rearranging of include file order to put implementation headers first
|
2019-07-03 21:57:39 -04:00 |
|
MAKE
|
remove changes to upstream
|
2020-06-08 09:28:22 -04:00 |
|
MANYBODY
|
zero out additionally allocated struct Param storage
|
2020-07-11 13:18:04 -04:00 |
|
MC
|
whitespace cleanup: replace tabs and remove trailing blanks
|
2020-07-29 21:36:24 -04:00 |
|
MESSAGE
|
include required header
|
2020-03-12 06:59:04 -04:00 |
|
MISC
|
major whitespace cleanup
|
2020-08-19 18:46:35 -04:00 |
|
MLIAP
|
silence compiler warnings
|
2020-07-16 21:14:31 -04:00 |
|
MOLECULE
|
major whitespace cleanup
|
2020-08-19 18:46:35 -04:00 |
|
MPIIO
|
add space for terminating NULL byte in MPIIO dump styles.
|
2020-07-11 13:19:08 -04:00 |
|
MSCG
|
Fix typo
|
2020-03-14 13:57:48 +09:00 |
|
OPT
|
remove unused setting and array
|
2020-08-03 07:44:32 -04:00 |
|
PERI
|
Added cautionary comments
|
2020-08-08 09:15:56 -06:00 |
|
POEMS
|
more output cleanup in MISC, MLIAP, MOLECULE, and POEMS
|
2020-06-29 11:48:54 -04:00 |
|
PYTHON
|
silence compiler warnings
|
2020-07-17 14:02:18 -04:00 |
|
QEQ
|
Replace Atom::count_words with utils::count_words
|
2020-05-20 15:53:19 -04:00 |
|
REPLICA
|
remove trailing whitespace
|
2020-06-30 17:48:18 -04:00 |
|
RIGID
|
remove class member that was incorrectly shadowing a base class member
|
2020-08-20 10:10:03 -04:00 |
|
SHOCK
|
use fmtlib and utils::logmesg() in fix msst
|
2020-07-05 22:37:59 -04:00 |
|
SNAP
|
Added gradgradflag option to compute mliap
|
2020-07-07 20:28:18 -06:00 |
|
SPIN
|
Fix whitespace
|
2020-06-16 07:20:09 -04:00 |
|
SRD
|
Merge pull request #1874 from akohlmey/generalize-box-change-detect
|
2020-04-15 11:14:45 -04:00 |
|
STUBS
|
a new communicator should have a different number than the old
|
2020-05-10 14:08:54 -04:00 |
|
USER-ADIOS
|
Fix whitespace
|
2020-06-16 07:20:09 -04:00 |
|
USER-ATC
|
revert permission change and replace 'b/c' with 'because'
|
2020-08-10 11:37:52 -04:00 |
|
USER-AWPMD
|
get rid of tabs and trailing whitespace
|
2020-06-15 17:37:45 -04:00 |
|
USER-BOCS
|
Fix whitespace
|
2020-06-16 07:20:09 -04:00 |
|
USER-CGDNA
|
Added special_bonds command to input files
|
2020-07-03 21:03:24 +01:00 |
|
USER-CGSDK
|
make single function consistent with compute
|
2020-08-07 00:04:59 -04:00 |
|
USER-COLVARS
|
use simplified group->assign
|
2020-06-28 18:02:35 -04:00 |
|
USER-DIFFRACTION
|
Fix whitespace
|
2020-06-16 07:20:09 -04:00 |
|
USER-DPD
|
silence compiler warnings about signed vs. unsigned ints
|
2020-08-18 15:51:06 -04:00 |
|
USER-DRUDE
|
get rid of tabs and trailing whitespace
|
2020-06-15 17:37:45 -04:00 |
|
USER-EFF
|
Fix whitespace
|
2020-06-16 07:20:09 -04:00 |
|
USER-FEP
|
replace strstr with utils::strmatch
|
2020-08-10 16:28:42 -04:00 |
|
USER-H5MD
|
silence compiler warning about unused parameter
|
2018-11-28 22:20:42 -05:00 |
|
USER-INTEL
|
fix a few more initialization issues in pppm/disp and pppm/disp/intel
|
2020-08-20 23:42:00 -04:00 |
|
USER-LB
|
Fix whitespace
|
2020-06-16 07:20:09 -04:00 |
|
USER-MANIFOLD
|
fix signed vs. unsiged warning
|
2020-08-18 22:46:26 -04:00 |
|
USER-MEAMC
|
improve MEAM file detection in pair_coeff command, get rid of ERRFMT()
|
2020-06-15 08:18:11 -04:00 |
|
USER-MESODPD
|
update to current master
|
2020-04-30 11:57:17 -06:00 |
|
USER-MESONT
|
whitespace fixes
|
2020-07-07 20:25:59 -04:00 |
|
USER-MGPT
|
Fix whitespace
|
2020-06-16 07:20:09 -04:00 |
|
USER-MISC
|
move RMSD files to new reaction package
|
2020-08-27 12:13:07 -04:00 |
|
USER-MOFFF
|
Fix whitespace
|
2020-06-16 07:20:09 -04:00 |
|
USER-MOLFILE
|
revert reformatting of unrelated file
|
2020-01-20 09:20:42 -05:00 |
|
USER-NETCDF
|
MAINT: Replaced special character with a space.
|
2019-01-23 11:29:49 +01:00 |
|
USER-OMP
|
revert "fix" for pair style beck/gpu and correct beck and beck/omp instead
|
2020-08-27 17:14:05 -04:00 |
|
USER-PHONON
|
Fix typo
|
2020-03-14 13:57:48 +09:00 |
|
USER-PLUMED
|
Fix whitespace
|
2020-06-16 07:20:09 -04:00 |
|
USER-PTM
|
more strict argument checking and initializing output data to zero
|
2020-02-26 13:12:39 +01:00 |
|
USER-QMMM
|
replace C-style include files with their C++ equivalents
|
2018-04-27 18:00:24 -04:00 |
|
USER-QTB
|
change misleading source code formatting
|
2020-07-04 05:12:35 -04:00 |
|
USER-QUIP
|
Fix whitespace
|
2020-06-16 07:20:09 -04:00 |
|
USER-REACTION
|
bond/react: make rmsd constraint lowercase
|
2020-08-28 11:06:27 -04:00 |
|
USER-REAXC
|
silence compiler warnings about signed vs. unsigned ints
|
2020-08-18 15:51:06 -04:00 |
|
USER-SCAFACOS
|
Fix whitespace
|
2020-06-16 07:20:09 -04:00 |
|
USER-SDPD
|
revert permission change and replace 'b/c' with 'because'
|
2020-08-10 11:37:52 -04:00 |
|
USER-SMD
|
revert permission change and replace 'b/c' with 'because'
|
2020-08-10 11:37:52 -04:00 |
|
USER-SMTBQ
|
Convert characters to UTF-8
|
2020-03-23 09:42:46 -04:00 |
|
USER-SPH
|
Fix whitespace
|
2020-06-16 07:20:09 -04:00 |
|
USER-TALLY
|
update README
|
2020-08-14 11:21:51 -04:00 |
|
USER-UEF
|
get rid of tabs and trailing whitespace
|
2020-06-15 17:37:45 -04:00 |
|
USER-VTK
|
Fix typo
|
2020-03-14 13:57:48 +09:00 |
|
USER-YAFF
|
Fix typo
|
2020-03-14 13:57:48 +09:00 |
|
VORONOI
|
silence signed vs. unsigned integer warnings
|
2020-08-18 14:33:02 -04:00 |
|
fmt
|
change fmtlib internal namespace from v7 to v7_lmp to avoid clashes when linking with other fmtlib variants
|
2020-08-04 19:18:44 -04:00 |
|
.gitignore
|
Merge pull request #2310 from lammps/library-refactor
|
2020-08-28 18:40:16 -04:00 |
|
Depend.sh
|
Add missing Kokkos dependency
|
2020-06-10 10:49:41 -06:00 |
|
Fetch.sh
|
add feature to transparently fetch external potential files when a package is installed
|
2020-06-10 11:25:59 -04:00 |
|
Install.sh
|
update dependencies for USER-CGSDK package. make script permissions consistent
|
2018-05-09 16:13:54 -04:00 |
|
Make.sh
|
Fix whitespace
|
2020-06-16 07:20:09 -04:00 |
|
Makefile
|
Merge remote-tracking branch 'origin/ml_chem_snap'
|
2020-06-21 16:07:03 -06:00 |
|
Makefile.list
|
Added fix_bond_create_angle files
|
2020-07-03 13:42:16 +01:00 |
|
Makefile.package.empty
|
…
|
|
|
Makefile.package.settings.empty
|
…
|
|
|
Makefile.print
|
include options to link to the LAMMPS library in mode=print output
|
2020-04-08 18:36:30 -04:00 |
|
Package.sh
|
remove tab and trailing whitespace
|
2020-03-27 22:25:27 -04:00 |
|
Purge.list
|
update .gitignore and Purge.list
|
2020-05-08 14:09:59 -04:00 |
|
accelerator_kokkos.h
|
Finalize Kokkos on error exit
|
2020-02-27 08:51:02 -07:00 |
|
accelerator_omp.h
|
Fix USER-OMP compilation with CMake
|
2018-08-27 22:11:15 -04:00 |
|
angle.cpp
|
make sure class pointers are initialized to NULL and virial accumulator.
|
2020-06-24 17:23:20 -04:00 |
|
angle.h
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
angle_deprecated.cpp
|
small cleanup in "deprecated" styles
|
2020-07-07 13:40:15 -04:00 |
|
angle_deprecated.h
|
implement deprecated styles for bond, angle, dihedral, and improper
|
2018-10-17 16:26:20 -04:00 |
|
angle_hybrid.cpp
|
ensure that local per-thread storage is completely cleared in hybrid styles.
|
2020-06-24 17:24:47 -04:00 |
|
angle_hybrid.h
|
headers that directly or indirectly include pointers.h may assume <cstdio> is loaded, too.
|
2019-06-27 10:12:53 -04:00 |
|
angle_zero.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
angle_zero.h
|
headers that directly or indirectly include pointers.h may assume <cstdio> is loaded, too.
|
2019-06-27 10:12:53 -04:00 |
|
atom.cpp
|
Merge branch 'master' into write-bonus-data
|
2020-07-15 15:20:34 -04:00 |
|
atom.h
|
add code to check for duplicate atom IDs in Bodies section
|
2020-07-14 12:44:50 -04:00 |
|
atom_map.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
atom_map.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
atom_masks.h
|
…
|
|
|
atom_vec.cpp
|
a few bug fixes for support for multi and triclinic in CommTiled
|
2020-08-05 15:44:02 -06:00 |
|
atom_vec.h
|
add body support, change bonus buf to 1d so can be variable length
|
2020-07-07 11:34:30 -06:00 |
|
atom_vec_atomic.cpp
|
changes to enable atom_style hybrid to work
|
2019-12-02 15:39:54 -07:00 |
|
atom_vec_atomic.h
|
initial refactoring on AtomVec class
|
2019-11-26 13:42:32 -07:00 |
|
atom_vec_body.cpp
|
must advance buffer while package bonus items, but only when a buffer is given
|
2020-07-14 12:45:22 -04:00 |
|
atom_vec_body.h
|
add body support, change bonus buf to 1d so can be variable length
|
2020-07-07 11:34:30 -06:00 |
|
atom_vec_charge.cpp
|
changes to enable atom_style hybrid to work
|
2019-12-02 15:39:54 -07:00 |
|
atom_vec_charge.h
|
initial refactoring on AtomVec class
|
2019-11-26 13:42:32 -07:00 |
|
atom_vec_ellipsoid.cpp
|
add missing aspherical particle info to restart files
|
2020-07-09 11:21:59 -04:00 |
|
atom_vec_ellipsoid.h
|
whitespace fixes
|
2020-07-07 20:25:59 -04:00 |
|
atom_vec_hybrid.cpp
|
whitespace fixes
|
2020-07-07 20:25:59 -04:00 |
|
atom_vec_hybrid.h
|
add body support, change bonus buf to 1d so can be variable length
|
2020-07-07 11:34:30 -06:00 |
|
atom_vec_line.cpp
|
fix buffer size and format bugs in atom_vec_tri.cpp
|
2020-07-12 15:46:56 -04:00 |
|
atom_vec_line.h
|
add body support, change bonus buf to 1d so can be variable length
|
2020-07-07 11:34:30 -06:00 |
|
atom_vec_sphere.cpp
|
initialze omega and angmom when read data file
|
2020-05-15 13:07:34 -06:00 |
|
atom_vec_sphere.h
|
initialze omega and angmom when read data file
|
2020-05-15 13:07:34 -06:00 |
|
atom_vec_tri.cpp
|
fix buffer size and format bugs in atom_vec_tri.cpp
|
2020-07-12 15:46:56 -04:00 |
|
atom_vec_tri.h
|
add body support, change bonus buf to 1d so can be variable length
|
2020-07-07 11:34:30 -06:00 |
|
balance.cpp
|
tweak load balancing output format
|
2020-08-20 18:51:28 -04:00 |
|
balance.h
|
some more include file consistency changes
|
2019-06-27 17:11:53 -04:00 |
|
body.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
body.h
|
whitespace fixes
|
2020-07-07 20:25:59 -04:00 |
|
bond.cpp
|
make sure class pointers are initialized to NULL and virial accumulator.
|
2020-06-24 17:23:20 -04:00 |
|
bond.h
|
the first argument to Bond::extract() should be `const char *` not `char *`.
|
2020-05-18 18:15:10 -04:00 |
|
bond_deprecated.cpp
|
small cleanup in "deprecated" styles
|
2020-07-07 13:40:15 -04:00 |
|
bond_deprecated.h
|
implement deprecated styles for bond, angle, dihedral, and improper
|
2018-10-17 16:26:20 -04:00 |
|
bond_hybrid.cpp
|
ensure that local per-thread storage is completely cleared in hybrid styles.
|
2020-06-24 17:24:47 -04:00 |
|
bond_hybrid.h
|
bulk removal of #include <cstdio> from header files
|
2019-06-27 21:54:07 -04:00 |
|
bond_zero.cpp
|
add support for extracting r0 array to bond style zero
|
2020-05-18 19:37:54 -04:00 |
|
bond_zero.h
|
add support for extracting r0 array to bond style zero
|
2020-05-18 19:37:54 -04:00 |
|
change_box.cpp
|
make more use of utils::logmesg()
|
2020-07-31 22:16:06 -04:00 |
|
change_box.h
|
port documentation spelling fixes to comments or strings in source code.
|
2018-11-19 16:15:24 -05:00 |
|
citeme.cpp
|
bulk removal of #include <cstdio> from header files
|
2019-06-27 21:54:07 -04:00 |
|
citeme.h
|
more header cleanup
|
2019-06-27 20:52:23 -04:00 |
|
comm.cpp
|
update output formatting and send all to screen and log
|
2020-07-22 22:51:47 -04:00 |
|
comm.h
|
Document warning about short communication cutoff vs. bond length based estimate
|
2020-07-31 11:03:26 -04:00 |
|
comm_brick.cpp
|
Fix typo
|
2020-03-14 13:57:48 +09:00 |
|
comm_brick.h
|
more robust version of atom exchange size
|
2019-07-09 16:17:54 -06:00 |
|
comm_tiled.cpp
|
remove references to non-existent MPI_Statuses
|
2020-08-05 17:24:09 -06:00 |
|
comm_tiled.h
|
remove references to non-existent MPI_Statuses
|
2020-08-05 17:24:09 -06:00 |
|
compute.cpp
|
Add flag for Kokkos computes
|
2020-02-24 15:43:29 -07:00 |
|
compute.h
|
have a single union ubuf definition in lmptype.h and remove others
|
2020-06-11 18:37:31 -04:00 |
|
compute_adf.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_adf.h
|
bulk removal of #include <cstdio> from header files
|
2019-06-27 21:54:07 -04:00 |
|
compute_aggregate_atom.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_aggregate_atom.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
compute_angle.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_angle.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
compute_angle_local.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_angle_local.h
|
add variable option to compute bond/angle/dihedral local
|
2018-09-04 14:48:44 -06:00 |
|
compute_angmom_chunk.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_angmom_chunk.h
|
…
|
|
|
compute_bond.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_bond.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
compute_bond_local.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
compute_bond_local.h
|
add variable option to compute bond/angle/dihedral local
|
2018-09-04 14:48:44 -06:00 |
|
compute_centro_atom.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_centro_atom.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
compute_centroid_stress_atom.cpp
|
must skip corresponding per-atom data accumulation if compute_flag for pair or kspace is 0
|
2020-05-21 11:05:16 -04:00 |
|
compute_centroid_stress_atom.h
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
compute_chunk_atom.cpp
|
add option to compute chunk/atom to access the number of chunks as a global scalar
|
2020-07-03 22:19:44 -04:00 |
|
compute_chunk_atom.h
|
add option to compute chunk/atom to access the number of chunks as a global scalar
|
2020-07-03 22:19:44 -04:00 |
|
compute_chunk_spread_atom.cpp
|
Merge branch 'master' into collected-small-changes
|
2019-07-30 14:14:11 -04:00 |
|
compute_chunk_spread_atom.h
|
avoid class initialization order warnings
|
2018-09-10 22:32:56 -04:00 |
|
compute_cluster_atom.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_cluster_atom.h
|
…
|
|
|
compute_cna_atom.cpp
|
make more use of std::string and fmtlib where beneficial
|
2020-06-25 21:13:14 -04:00 |
|
compute_cna_atom.h
|
…
|
|
|
compute_com.cpp
|
make certain that the vector storage and the size_vector variable are consistent in computes
|
2019-07-01 17:25:02 -04:00 |
|
compute_com.h
|
…
|
|
|
compute_com_chunk.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_com_chunk.h
|
…
|
|
|
compute_contact_atom.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_contact_atom.h
|
…
|
|
|
compute_coord_atom.cpp
|
Made orientorder check safer
|
2020-04-30 21:39:37 -06:00 |
|
compute_coord_atom.h
|
Add Kokkos version of compute coord/atom
|
2020-02-25 10:22:30 -07:00 |
|
compute_deprecated.cpp
|
small cleanup in "deprecated" styles
|
2020-07-07 13:40:15 -04:00 |
|
compute_deprecated.h
|
add DEPRECATED compute style
|
2018-10-17 16:05:10 -04:00 |
|
compute_dihedral.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_dihedral.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
compute_dihedral_local.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_dihedral_local.h
|
remove dead code and silence compiler warnings
|
2018-11-15 16:50:56 -05:00 |
|
compute_dipole_chunk.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_dipole_chunk.h
|
…
|
|
|
compute_displace_atom.cpp
|
must not forget to generate compute ids and store them.
|
2020-06-26 15:42:37 -04:00 |
|
compute_displace_atom.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
compute_erotate_sphere.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_erotate_sphere.h
|
…
|
|
|
compute_erotate_sphere_atom.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_erotate_sphere_atom.h
|
…
|
|
|
compute_fragment_atom.cpp
|
whitespace fixes
|
2020-07-09 19:36:58 -04:00 |
|
compute_fragment_atom.h
|
add singlezero keyword to compute fragment/atom to give all single non-bonded atoms an ID of 0
|
2020-07-07 17:13:43 -04:00 |
|
compute_global_atom.cpp
|
move memory allocation for atom style variable data where it belongs and cannot be skipped
|
2020-01-22 14:34:12 -05:00 |
|
compute_global_atom.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
compute_group_group.cpp
|
make more use of std::string and fmtlib where beneficial
|
2020-06-25 21:13:14 -04:00 |
|
compute_group_group.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
compute_gyration.cpp
|
Merge branch 'master' into improve-include-consistency
|
2019-07-09 14:50:00 -04:00 |
|
compute_gyration.h
|
…
|
|
|
compute_gyration_chunk.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_gyration_chunk.h
|
…
|
|
|
compute_heat_flux.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
compute_heat_flux.h
|
…
|
|
|
compute_hexorder_atom.cpp
|
make sure numbers for atoms outside the compute group are zero
|
2020-06-23 10:24:47 -04:00 |
|
compute_hexorder_atom.h
|
…
|
|
|
compute_improper.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_improper.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
compute_improper_local.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_improper_local.h
|
…
|
|
|
compute_inertia_chunk.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_inertia_chunk.h
|
…
|
|
|
compute_ke.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_ke.h
|
…
|
|
|
compute_ke_atom.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_ke_atom.h
|
…
|
|
|
compute_msd.cpp
|
final set of styles in the src folder to be simplified
|
2020-06-28 23:25:37 -04:00 |
|
compute_msd.h
|
…
|
|
|
compute_msd_chunk.cpp
|
final set of styles in the src folder to be simplified
|
2020-06-28 23:25:37 -04:00 |
|
compute_msd_chunk.h
|
…
|
|
|
compute_omega_chunk.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_omega_chunk.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
compute_orientorder_atom.cpp
|
make sure per-atom data is initialized to zero
|
2020-07-22 22:51:16 -04:00 |
|
compute_orientorder_atom.h
|
Add loop chunking option to compute_orientorder_atom_kokkos
|
2020-03-04 12:31:37 -07:00 |
|
compute_pair.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_pair.h
|
Extend compute pair to handle multiple instances of a given pair style
|
2018-10-05 20:34:12 +02:00 |
|
compute_pair_local.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_pair_local.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
compute_pe.cpp
|
Compute pe doesn't touch atom data
|
2019-09-09 12:29:46 -06:00 |
|
compute_pe.h
|
…
|
|
|
compute_pe_atom.cpp
|
must skip corresponding per-atom data accumulation if compute_flag for pair or kspace is 0
|
2020-05-21 11:05:16 -04:00 |
|
compute_pe_atom.h
|
…
|
|
|
compute_pressure.cpp
|
Merge pull request #1511 from jdevemy/master
|
2019-07-29 22:15:20 -04:00 |
|
compute_pressure.h
|
Recheck existence of pair style in init
|
2019-07-02 16:13:20 +02:00 |
|
compute_property_atom.cpp
|
have compute property/atom output shape parameters as diameters not radii consistent with the manual
|
2020-07-05 16:44:44 -04:00 |
|
compute_property_atom.h
|
code issues
|
2020-03-25 20:18:07 -04:00 |
|
compute_property_chunk.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_property_chunk.h
|
…
|
|
|
compute_property_local.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_property_local.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
compute_rdf.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_rdf.h
|
bulk removal of #include <cstdio> from header files
|
2019-06-27 21:54:07 -04:00 |
|
compute_reduce.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_reduce.h
|
…
|
|
|
compute_reduce_chunk.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_reduce_chunk.h
|
remove trailing whitespace
|
2018-11-30 08:00:08 -05:00 |
|
compute_reduce_region.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_reduce_region.h
|
…
|
|
|
compute_slice.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_slice.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
compute_stress_atom.cpp
|
must skip corresponding per-atom data accumulation if compute_flag for pair or kspace is 0
|
2020-05-21 11:05:16 -04:00 |
|
compute_stress_atom.h
|
…
|
|
|
compute_temp.cpp
|
Merge branch 'master' into improve-include-consistency
|
2019-07-09 14:50:00 -04:00 |
|
compute_temp.h
|
…
|
|
|
compute_temp_chunk.cpp
|
Merge branch 'master' into improve-include-consistency
|
2019-07-09 14:50:00 -04:00 |
|
compute_temp_chunk.h
|
…
|
|
|
compute_temp_com.cpp
|
Merge branch 'master' into improve-include-consistency
|
2019-07-09 14:50:00 -04:00 |
|
compute_temp_com.h
|
…
|
|
|
compute_temp_deform.cpp
|
Merge branch 'master' into improve-include-consistency
|
2019-07-09 14:50:00 -04:00 |
|
compute_temp_deform.h
|
…
|
|
|
compute_temp_partial.cpp
|
Merge branch 'master' into improve-include-consistency
|
2019-07-09 14:50:00 -04:00 |
|
compute_temp_partial.h
|
…
|
|
|
compute_temp_profile.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_temp_profile.h
|
…
|
|
|
compute_temp_ramp.cpp
|
Merge branch 'master' into improve-include-consistency
|
2019-07-09 14:50:00 -04:00 |
|
compute_temp_ramp.h
|
…
|
|
|
compute_temp_region.cpp
|
Merge branch 'master' into improve-include-consistency
|
2019-07-09 14:50:00 -04:00 |
|
compute_temp_region.h
|
…
|
|
|
compute_temp_sphere.cpp
|
Merge branch 'master' into improve-include-consistency
|
2019-07-09 14:50:00 -04:00 |
|
compute_temp_sphere.h
|
…
|
|
|
compute_torque_chunk.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_torque_chunk.h
|
…
|
|
|
compute_vacf.cpp
|
make more use of convenience functions for adding fixes and computes
|
2020-06-28 18:57:22 -04:00 |
|
compute_vacf.h
|
…
|
|
|
compute_vcm_chunk.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
compute_vcm_chunk.h
|
…
|
|
|
create_atoms.cpp
|
add check for compatible lattice command when calling create_atoms
|
2020-08-12 22:16:49 -04:00 |
|
create_atoms.h
|
remove trailing whitespace
|
2020-01-21 15:46:28 -05:00 |
|
create_bonds.cpp
|
simplify create/delete_atoms/bonds
|
2020-06-03 22:36:51 -04:00 |
|
create_bonds.h
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
create_box.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
create_box.h
|
port documentation spelling fixes to comments or strings in source code.
|
2018-11-19 16:15:24 -05:00 |
|
delete_atoms.cpp
|
make more use of utils::logmesg()
|
2020-07-31 22:16:06 -04:00 |
|
delete_atoms.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
delete_bonds.cpp
|
make more use of utils::logmesg()
|
2020-07-31 22:16:06 -04:00 |
|
delete_bonds.h
|
…
|
|
|
deprecated.cpp
|
small cleanup in "deprecated" styles
|
2020-07-07 13:40:15 -04:00 |
|
deprecated.h
|
rename reset_ids command to reset_atom_ids
|
2020-07-07 13:32:00 -04:00 |
|
dihedral.cpp
|
dihedral base class did not initialize suffix_flag member.
|
2020-05-14 20:48:21 -04:00 |
|
dihedral.h
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
dihedral_deprecated.cpp
|
small cleanup in "deprecated" styles
|
2020-07-07 13:40:15 -04:00 |
|
dihedral_deprecated.h
|
implement deprecated styles for bond, angle, dihedral, and improper
|
2018-10-17 16:26:20 -04:00 |
|
dihedral_hybrid.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
dihedral_hybrid.h
|
bulk removal of #include <cstdio> from header files
|
2019-06-27 21:54:07 -04:00 |
|
dihedral_zero.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
dihedral_zero.h
|
bulk removal of #include <cstdio> from header files
|
2019-06-27 21:54:07 -04:00 |
|
displace_atoms.cpp
|
make more use of utils::logmesg()
|
2020-07-31 22:16:06 -04:00 |
|
displace_atoms.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
domain.cpp
|
tweak box output format to include decimal point
|
2020-07-13 15:59:47 -04:00 |
|
domain.h
|
simplify Domain::print_box()
|
2020-06-03 22:52:49 -04:00 |
|
dump.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
dump.h
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
dump_atom.cpp
|
Add optional TIME to binary dump atom format
|
2020-08-13 11:48:29 -04:00 |
|
dump_atom.h
|
Add optional TIME to binary dump atom format
|
2020-08-13 11:48:29 -04:00 |
|
dump_cfg.cpp
|
simplify
|
2020-06-25 21:13:22 -04:00 |
|
dump_cfg.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
dump_custom.cpp
|
Fix triclinic binary header in dump custom
|
2020-08-13 17:40:44 -04:00 |
|
dump_custom.h
|
Update binary format of dump custom
|
2020-08-13 14:45:22 -04:00 |
|
dump_dcd.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
dump_dcd.h
|
…
|
|
|
dump_deprecated.cpp
|
small cleanup in "deprecated" styles
|
2020-07-07 13:40:15 -04:00 |
|
dump_deprecated.h
|
add deprecated dump and region styles
|
2018-10-17 18:13:12 -04:00 |
|
dump_image.cpp
|
Fix typo
|
2020-03-14 13:57:48 +09:00 |
|
dump_image.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
dump_local.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
dump_local.h
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
dump_movie.cpp
|
make more use of std::string and fmtlib where beneficial
|
2020-06-25 21:13:14 -04:00 |
|
dump_movie.h
|
…
|
|
|
dump_xyz.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
dump_xyz.h
|
…
|
|
|
error.cpp
|
add exit() to one() functions since compilers may not recognize that MPI_Abort() does not return.
|
2020-06-17 01:30:41 -04:00 |
|
error.h
|
add [[ noreturn ]] attributes to functions in the Error class that do not return
|
2020-06-16 18:30:04 -04:00 |
|
exceptions.h
|
convert Error class to accept 'const std::string &' instead of 'const char *'
|
2020-06-03 15:43:05 -04:00 |
|
finish.cpp
|
tweak output formatting
|
2020-07-11 21:44:31 -04:00 |
|
finish.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
fix.cpp
|
remove trailing whitespace
|
2020-06-11 19:04:15 -04:00 |
|
fix.h
|
have a single union ubuf definition in lmptype.h and remove others
|
2020-06-11 18:37:31 -04:00 |
|
fix_adapt.cpp
|
whitespace fixes
|
2020-06-30 16:32:41 -04:00 |
|
fix_adapt.h
|
implement mass keyword to turn off/on change in rmass when diameter is changed
|
2020-06-23 12:48:57 -05:00 |
|
fix_addforce.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_addforce.h
|
…
|
|
|
fix_ave_atom.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_ave_atom.h
|
bulk removal of #include <cstdio> from header files
|
2019-06-27 21:54:07 -04:00 |
|
fix_ave_chunk.cpp
|
remove local buffers and snprintf() for file open error messages.
|
2020-06-04 13:30:44 -04:00 |
|
fix_ave_chunk.h
|
bulk removal of #include <cstdio> from header files
|
2019-06-27 21:54:07 -04:00 |
|
fix_ave_correlate.cpp
|
remove local buffers and snprintf() for file open error messages.
|
2020-06-04 13:30:44 -04:00 |
|
fix_ave_correlate.h
|
bulk removal of #include <cstdio> from header files
|
2019-06-27 21:54:07 -04:00 |
|
fix_ave_histo.cpp
|
remove local buffers and snprintf() for file open error messages.
|
2020-06-04 13:30:44 -04:00 |
|
fix_ave_histo.h
|
bulk removal of #include <cstdio> from header files
|
2019-06-27 21:54:07 -04:00 |
|
fix_ave_histo_weight.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
fix_ave_histo_weight.h
|
bulk removal of #include <cstdio> from header files
|
2019-06-27 21:54:07 -04:00 |
|
fix_ave_time.cpp
|
remove local buffers and snprintf() for file open error messages.
|
2020-06-04 13:30:44 -04:00 |
|
fix_ave_time.h
|
bulk removal of #include <cstdio> from header files
|
2019-06-27 21:54:07 -04:00 |
|
fix_aveforce.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_aveforce.h
|
…
|
|
|
fix_balance.cpp
|
Merge from master
|
2020-04-30 08:17:05 -06:00 |
|
fix_balance.h
|
bulk removal of #include <cstdio> from header files
|
2019-06-27 21:54:07 -04:00 |
|
fix_box_relax.cpp
|
update temp and press compute creation in temperature and similar fixes
|
2020-06-26 16:02:14 -04:00 |
|
fix_box_relax.h
|
…
|
|
|
fix_controller.cpp
|
Parsing of process variable in fix controller corrected
|
2020-06-03 11:25:45 +02:00 |
|
fix_controller.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
fix_deform.cpp
|
Merge from master
|
2020-04-30 08:17:05 -06:00 |
|
fix_deform.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
fix_deprecated.cpp
|
small cleanup in "deprecated" styles
|
2020-07-07 13:40:15 -04:00 |
|
fix_deprecated.h
|
make default style name for deprecated styles uppercase, so it is considered internal
|
2018-10-17 16:04:52 -04:00 |
|
fix_drag.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_drag.h
|
…
|
|
|
fix_dt_reset.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_dt_reset.h
|
Limit atom energy change in fix dt/reset
|
2018-05-28 10:57:40 +03:00 |
|
fix_dummy.cpp
|
fix a bug with indexing the replaced fix and optional args
|
2019-11-05 16:59:44 -07:00 |
|
fix_dummy.h
|
added internal fix dummy command to enable more control of fix ordering
|
2019-11-05 12:57:34 -07:00 |
|
fix_enforce2d.cpp
|
remove local buffers and snprintf() for file open error messages.
|
2020-06-04 13:30:44 -04:00 |
|
fix_enforce2d.h
|
Forgot to include change in fix_enforce2d to access fixlist in kokkos port.
|
2018-06-29 11:58:27 -04:00 |
|
fix_external.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_external.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
fix_gravity.cpp
|
update to current master
|
2020-04-30 11:57:17 -06:00 |
|
fix_gravity.h
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
fix_group.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_group.h
|
add extract to fix_group
|
2018-04-24 22:53:54 -06:00 |
|
fix_halt.cpp
|
make more use of std::string and fmtlib where beneficial
|
2020-06-25 21:13:14 -04:00 |
|
fix_halt.h
|
add diskfree check to fix halt
|
2020-03-09 16:23:20 -04:00 |
|
fix_heat.cpp
|
avoid segfault when using compute_scalar() on the initial step and no scaling has yet been done.
|
2020-04-22 07:30:06 -04:00 |
|
fix_heat.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
fix_indent.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_indent.h
|
…
|
|
|
fix_langevin.cpp
|
Add unit conversion in setup()
|
2020-01-22 17:13:10 +01:00 |
|
fix_langevin.h
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
fix_lineforce.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_lineforce.h
|
…
|
|
|
fix_minimize.cpp
|
Add Kokkos version of minimize
|
2019-08-28 09:41:15 -06:00 |
|
fix_minimize.h
|
Add Kokkos version of minimize
|
2019-08-28 09:41:15 -06:00 |
|
fix_momentum.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_momentum.h
|
…
|
|
|
fix_move.cpp
|
revert permission change and replace 'b/c' with 'because'
|
2020-08-10 11:37:52 -04:00 |
|
fix_move.h
|
bulk removal of #include <cstdio> from header files
|
2019-06-27 21:54:07 -04:00 |
|
fix_neigh_history.cpp
|
major whitespace cleanup
|
2020-08-19 18:46:35 -04:00 |
|
fix_neigh_history.h
|
continue cleaning up include file lists
|
2019-06-29 09:37:44 -04:00 |
|
fix_nh.cpp
|
fix permissions
|
2020-06-10 11:26:08 -04:00 |
|
fix_nh.h
|
fix permissions
|
2020-06-10 11:26:08 -04:00 |
|
fix_nh_sphere.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_nh_sphere.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
fix_nph.cpp
|
update temp and press compute creation in temperature and similar fixes
|
2020-06-26 16:02:14 -04:00 |
|
fix_nph.h
|
…
|
|
|
fix_nph_sphere.cpp
|
apply simplifications to standard packages
|
2020-06-29 00:06:28 -04:00 |
|
fix_nph_sphere.h
|
…
|
|
|
fix_npt.cpp
|
update temp and press compute creation in temperature and similar fixes
|
2020-06-26 16:02:14 -04:00 |
|
fix_npt.h
|
…
|
|
|
fix_npt_sphere.cpp
|
apply simplifications to standard packages
|
2020-06-29 00:06:28 -04:00 |
|
fix_npt_sphere.h
|
…
|
|
|
fix_numdiff.cpp
|
must not forget to generate compute ids and store them.
|
2020-06-26 15:42:37 -04:00 |
|
fix_numdiff.h
|
Removed misleading doc information and included errors
|
2020-03-10 16:12:02 -06:00 |
|
fix_nve.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_nve.h
|
…
|
|
|
fix_nve_limit.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_nve_limit.h
|
…
|
|
|
fix_nve_noforce.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_nve_noforce.h
|
…
|
|
|
fix_nve_sphere.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_nve_sphere.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
fix_nvt.cpp
|
update temp and press compute creation in temperature and similar fixes
|
2020-06-26 16:02:14 -04:00 |
|
fix_nvt.h
|
…
|
|
|
fix_nvt_sllod.cpp
|
update temp and press compute creation in temperature and similar fixes
|
2020-06-26 16:02:14 -04:00 |
|
fix_nvt_sllod.h
|
…
|
|
|
fix_nvt_sphere.cpp
|
apply simplifications to standard packages
|
2020-06-29 00:06:28 -04:00 |
|
fix_nvt_sphere.h
|
…
|
|
|
fix_planeforce.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_planeforce.h
|
…
|
|
|
fix_press_berendsen.cpp
|
must not forget to generate compute ids and store them.
|
2020-06-26 15:42:37 -04:00 |
|
fix_press_berendsen.h
|
…
|
|
|
fix_print.cpp
|
small i/o tweaks
|
2020-07-24 14:10:30 -04:00 |
|
fix_print.h
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
fix_property_atom.cpp
|
revert permission change and replace 'b/c' with 'because'
|
2020-08-10 11:37:52 -04:00 |
|
fix_property_atom.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
fix_read_restart.cpp
|
continue cleaning up include file lists
|
2019-06-29 09:37:44 -04:00 |
|
fix_read_restart.h
|
…
|
|
|
fix_recenter.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_recenter.h
|
…
|
|
|
fix_respa.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_respa.h
|
…
|
|
|
fix_restrain.cpp
|
update fix restrain to use {fmt} and be 64-bit atom id compatible
|
2020-06-03 23:43:54 -04:00 |
|
fix_restrain.h
|
update fix restrain to use {fmt} and be 64-bit atom id compatible
|
2020-06-03 23:43:54 -04:00 |
|
fix_setforce.cpp
|
fix r-RESPA bug in storing global total force data
|
2020-08-10 15:46:00 -04:00 |
|
fix_setforce.h
|
fix r-RESPA bug in storing global total force data
|
2020-08-10 15:46:00 -04:00 |
|
fix_spring.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_spring.h
|
…
|
|
|
fix_spring_chunk.cpp
|
add restart support to fix temp/rescale, fix spring/chunk, and fix spring/rg
|
2020-08-20 15:32:10 -04:00 |
|
fix_spring_chunk.h
|
add restart support to fix temp/rescale, fix spring/chunk, and fix spring/rg
|
2020-08-20 15:32:10 -04:00 |
|
fix_spring_rg.cpp
|
add restart support to fix temp/rescale, fix spring/chunk, and fix spring/rg
|
2020-08-20 15:32:10 -04:00 |
|
fix_spring_rg.h
|
add restart support to fix temp/rescale, fix spring/chunk, and fix spring/rg
|
2020-08-20 15:32:10 -04:00 |
|
fix_spring_self.cpp
|
revert permission change and replace 'b/c' with 'because'
|
2020-08-10 11:37:52 -04:00 |
|
fix_spring_self.h
|
…
|
|
|
fix_store.cpp
|
revert permission change and replace 'b/c' with 'because'
|
2020-08-10 11:37:52 -04:00 |
|
fix_store.h
|
bulk removal of #include <cstdio> from header files
|
2019-06-27 21:54:07 -04:00 |
|
fix_store_force.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_store_force.h
|
…
|
|
|
fix_store_state.cpp
|
revert permission change and replace 'b/c' with 'because'
|
2020-08-10 11:37:52 -04:00 |
|
fix_store_state.h
|
…
|
|
|
fix_temp_berendsen.cpp
|
simplify
|
2020-08-09 14:55:11 -04:00 |
|
fix_temp_berendsen.h
|
store cumulative energy change in restart file
|
2020-08-09 01:27:14 -04:00 |
|
fix_temp_csld.cpp
|
correct illegal and uninitialized data access issue
|
2020-08-18 14:19:57 -04:00 |
|
fix_temp_csld.h
|
added restart capability to fix temp/csld and fix temp/csvr
|
2020-08-09 14:56:27 -04:00 |
|
fix_temp_csvr.cpp
|
correct illegal and uninitialized data access issue
|
2020-08-18 14:19:57 -04:00 |
|
fix_temp_csvr.h
|
added restart capability to fix temp/csld and fix temp/csvr
|
2020-08-09 14:56:27 -04:00 |
|
fix_temp_rescale.cpp
|
add restart support to fix temp/rescale, fix spring/chunk, and fix spring/rg
|
2020-08-20 15:32:10 -04:00 |
|
fix_temp_rescale.h
|
add restart support to fix temp/rescale, fix spring/chunk, and fix spring/rg
|
2020-08-20 15:32:10 -04:00 |
|
fix_tmd.cpp
|
Merge remote-tracking branch 'origin/master' into refactor-table-reading
|
2020-06-05 12:09:57 -04:00 |
|
fix_tmd.h
|
bulk removal of #include <cstdio> from header files
|
2019-06-27 21:54:07 -04:00 |
|
fix_vector.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_vector.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
fix_viscous.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_viscous.h
|
…
|
|
|
fix_wall.cpp
|
implement fix wall/morse based on fix wall/region and fix wall/harmonic
|
2019-08-21 16:00:14 -04:00 |
|
fix_wall.h
|
implement fix wall/morse based on fix wall/region and fix wall/harmonic
|
2019-08-21 16:00:14 -04:00 |
|
fix_wall_harmonic.cpp
|
more include file cleanup
|
2019-06-30 15:53:17 -04:00 |
|
fix_wall_harmonic.h
|
…
|
|
|
fix_wall_lj93.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_wall_lj93.h
|
…
|
|
|
fix_wall_lj126.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_wall_lj126.h
|
…
|
|
|
fix_wall_lj1043.cpp
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
fix_wall_lj1043.h
|
…
|
|
|
fix_wall_morse.cpp
|
implement fix wall/morse based on fix wall/region and fix wall/harmonic
|
2019-08-21 16:00:14 -04:00 |
|
fix_wall_morse.h
|
implement fix wall/morse based on fix wall/region and fix wall/harmonic
|
2019-08-21 16:00:14 -04:00 |
|
fix_wall_reflect.cpp
|
silence compiler warning
|
2020-01-20 07:06:49 -05:00 |
|
fix_wall_reflect.h
|
fix whitespace issues
|
2020-01-13 22:47:06 -05:00 |
|
fix_wall_region.cpp
|
Commit before changing branches.
|
2020-01-10 11:31:21 +01:00 |
|
fix_wall_region.h
|
Added a Morse potential option to 'fix wall/region'
|
2019-02-21 01:49:04 +01:00 |
|
fmtlib_format.cpp
|
Upgrade embedded fmt library to v7.0.2
|
2020-08-04 13:17:57 -04:00 |
|
fmtlib_os.cpp
|
Upgrade embedded fmt library to v7.0.2
|
2020-08-04 13:17:57 -04:00 |
|
force.cpp
|
changes to more PPPM variants for tiled support
|
2020-08-12 14:25:28 -06:00 |
|
force.h
|
add unit conversion checking support to Force::open_potential()
|
2020-06-25 12:22:29 -04:00 |
|
group.cpp
|
accept const std::string as argument in Group::find()
|
2020-07-17 21:29:16 -04:00 |
|
group.h
|
accept const std::string as argument in Group::find()
|
2020-07-17 21:29:16 -04:00 |
|
hashlittle.cpp
|
Fix typo
|
2020-03-14 13:57:48 +09:00 |
|
hashlittle.h
|
use #include <cstdint> now that we require C++11
|
2020-04-21 19:31:57 -04:00 |
|
image.cpp
|
avoid division by zero in imaging code
|
2020-08-22 15:32:04 -04:00 |
|
image.h
|
bulk removal of #include <cstdio> from header files
|
2019-06-27 21:54:07 -04:00 |
|
imbalance.cpp
|
…
|
|
|
imbalance.h
|
update load balancing output to use utils::logmesg() and {fmt}
|
2020-06-03 21:21:58 -04:00 |
|
imbalance_group.cpp
|
update load balancing output to use utils::logmesg() and {fmt}
|
2020-06-03 21:21:58 -04:00 |
|
imbalance_group.h
|
update load balancing output to use utils::logmesg() and {fmt}
|
2020-06-03 21:21:58 -04:00 |
|
imbalance_neigh.cpp
|
update load balancing output to use utils::logmesg() and {fmt}
|
2020-06-03 21:21:58 -04:00 |
|
imbalance_neigh.h
|
update load balancing output to use utils::logmesg() and {fmt}
|
2020-06-03 21:21:58 -04:00 |
|
imbalance_store.cpp
|
update load balancing output to use utils::logmesg() and {fmt}
|
2020-06-03 21:21:58 -04:00 |
|
imbalance_store.h
|
update load balancing output to use utils::logmesg() and {fmt}
|
2020-06-03 21:21:58 -04:00 |
|
imbalance_time.cpp
|
update load balancing output to use utils::logmesg() and {fmt}
|
2020-06-03 21:21:58 -04:00 |
|
imbalance_time.h
|
update load balancing output to use utils::logmesg() and {fmt}
|
2020-06-03 21:21:58 -04:00 |
|
imbalance_var.cpp
|
update load balancing output to use utils::logmesg() and {fmt}
|
2020-06-03 21:21:58 -04:00 |
|
imbalance_var.h
|
update load balancing output to use utils::logmesg() and {fmt}
|
2020-06-03 21:21:58 -04:00 |
|
improper.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
improper.h
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
improper_deprecated.cpp
|
small cleanup in "deprecated" styles
|
2020-07-07 13:40:15 -04:00 |
|
improper_deprecated.h
|
implement deprecated styles for bond, angle, dihedral, and improper
|
2018-10-17 16:26:20 -04:00 |
|
improper_hybrid.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
improper_hybrid.h
|
bulk removal of #include <cstdio> from header files
|
2019-06-27 21:54:07 -04:00 |
|
improper_zero.cpp
|
put implementation header first for all remaining main folder source files
|
2019-07-03 19:34:13 -04:00 |
|
improper_zero.h
|
bulk removal of #include <cstdio> from header files
|
2019-06-27 21:54:07 -04:00 |
|
info.cpp
|
Fix typo
|
2020-08-11 15:08:58 -04:00 |
|
info.h
|
Add Info::get_mpi_vendor() function
|
2020-08-10 19:02:39 -04:00 |
|
input.cpp
|
use references when creating styles
|
2020-07-13 09:40:58 -04:00 |
|
input.h
|
add infrastructure and first example for testing standalone LAMMPS input commands
|
2020-06-16 12:52:35 -04:00 |
|
integrate.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
integrate.h
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
irregular.cpp
|
Merge pull request #1556 from lammps/bug-maxexchange
|
2019-07-30 17:09:18 -04:00 |
|
irregular.h
|
no need to include mpi.h in headers that include pointers.h (directly or indirectly)
|
2019-08-13 11:04:13 -04:00 |
|
kspace.cpp
|
limit precision
|
2020-07-22 22:50:57 -04:00 |
|
kspace.h
|
changes to more PPPM variants for tiled support
|
2020-08-12 14:25:28 -06:00 |
|
kspace_deprecated.cpp
|
small cleanup in "deprecated" styles
|
2020-07-07 13:40:15 -04:00 |
|
kspace_deprecated.h
|
fix some typos caused by trusting emacs' smart case-preserving replace too much
|
2018-10-19 16:11:13 -04:00 |
|
lammps.cpp
|
Move comm destruction to after modify to leave available for fixes
|
2020-08-10 15:49:52 -04:00 |
|
lammps.h
|
drop fftw_cleanup() completely
|
2020-05-15 16:57:44 -06:00 |
|
lattice.cpp
|
more enumerator to class definition in header, so it can be accessed by tester
|
2020-08-12 22:16:49 -04:00 |
|
lattice.h
|
more enumerator to class definition in header, so it can be accessed by tester
|
2020-08-12 22:16:49 -04:00 |
|
library.cpp
|
make doxygen docs and code consistent
|
2020-08-28 20:25:38 -04:00 |
|
library.h
|
Merge branch 'python-refactor' into library-refactor
|
2020-08-26 19:07:44 -04:00 |
|
lmppython.cpp
|
use const char * instead of char * so we don't need a cast for string constants
|
2020-07-17 00:45:58 -04:00 |
|
lmppython.h
|
use const char * instead of char * so we don't need a cast for string constants
|
2020-07-17 00:45:58 -04:00 |
|
lmprestart.h
|
add missing aspherical particle info to restart files
|
2020-07-09 11:21:59 -04:00 |
|
lmptype.h
|
still need to disable variable tracking to silence unwanted warnings on ubuntu
|
2020-08-28 22:03:27 -04:00 |
|
lmpwindows.h
|
fix typo
|
2019-05-30 18:36:09 -04:00 |
|
main.cpp
|
synchronize exception based and non-exception based code paths
|
2020-07-11 13:12:34 -04:00 |
|
math_complex.h
|
remove deprecated 'register' keyword. closes #922
|
2018-05-18 17:43:18 -04:00 |
|
math_const.h
|
…
|
|
|
math_extra.cpp
|
Small type at the Z rotation matrix member
|
2020-06-14 16:02:50 +02:00 |
|
math_extra.h
|
avoid division by zero in MathExtra normalize functions
|
2020-08-22 15:03:27 -04:00 |
|
math_special.cpp
|
use #include <cstdint> now that we require C++11
|
2020-04-21 19:31:57 -04:00 |
|
math_special.h
|
replace C-style include files with their C++ equivalents
|
2018-04-27 18:00:24 -04:00 |
|
math_vector.h
|
remove deprecated 'register' keyword. closes #922
|
2018-05-18 17:43:18 -04:00 |
|
memory.cpp
|
Fix the system-dependent function call to `malloc_usable_size`.
|
2020-07-15 17:49:49 -05:00 |
|
memory.h
|
more include file cleanup
|
2019-06-30 15:53:17 -04:00 |
|
mergesort.h
|
apply fix for merge sort from issue #1163 by @jtfrey and re-enable it
|
2018-10-23 08:57:33 -04:00 |
|
min.cpp
|
make more use of convenience functions for adding fixes and computes
|
2020-06-28 18:57:22 -04:00 |
|
min.h
|
remove trailing whitespace
|
2020-01-30 17:02:06 -05:00 |
|
min_cg.cpp
|
silence compiler warning and provide extra comment about optimization
|
2020-03-09 09:17:49 -04:00 |
|
min_cg.h
|
…
|
|
|
min_fire.cpp
|
whitespace fix
|
2020-03-11 09:08:40 -04:00 |
|
min_fire.h
|
special v evaluation to limite dtv each time v is zeroed
|
2020-03-05 11:39:48 +01:00 |
|
min_fire_old.cpp
|
Change fire to fire/old and fire2 to fire. Implement normstyle in fire. Update author affiliation.
|
2020-01-28 14:51:23 +01:00 |
|
min_fire_old.h
|
Change fire to fire/old and fire2 to fire. Implement normstyle in fire. Update author affiliation.
|
2020-01-28 14:51:23 +01:00 |
|
min_hftn.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
min_hftn.h
|
…
|
|
|
min_linesearch.cpp
|
put implementation header first for all remaining main folder source files
|
2019-07-03 19:34:13 -04:00 |
|
min_linesearch.h
|
…
|
|
|
min_quickmin.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
min_quickmin.h
|
…
|
|
|
min_sd.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
min_sd.h
|
…
|
|
|
minimize.cpp
|
Add Kokkos version of minimize
|
2019-08-28 09:41:15 -06:00 |
|
minimize.h
|
…
|
|
|
modify.cpp
|
improve error message
|
2020-08-19 15:08:04 -04:00 |
|
modify.h
|
simplify find/delete fix/compute functions in modify.cpp
|
2020-06-28 18:39:19 -04:00 |
|
molecule.cpp
|
silence compiler warnings about unused variables
|
2020-08-22 15:06:00 -04:00 |
|
molecule.h
|
Update value parsing in Molecule
|
2020-06-09 12:12:52 -04:00 |
|
mpiio.h
|
use const char * for compatibility with std::string.c_str()
|
2020-06-05 07:31:02 -04:00 |
|
my_page.h
|
posix_memalign() does not exist on windows, so we have to workaround using it with USER-INTEL
|
2019-04-01 17:51:53 -04:00 |
|
my_pool_chunk.h
|
Fix typo
|
2020-03-14 13:57:48 +09:00 |
|
nbin.cpp
|
need to setup bins again if binning style has be reset
|
2020-07-19 12:12:20 -04:00 |
|
nbin.h
|
Fix issue in Kokkos neighor binning when using non-Kokkos lists on GPUs
|
2019-07-09 09:43:50 -06:00 |
|
nbin_standard.cpp
|
move enum{NSQ,BIN,MULTI} to the Neighbor class in neighbor.h
|
2018-05-09 23:46:09 -04:00 |
|
nbin_standard.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
neigh_list.cpp
|
Add method to copy Kokkos neighbor list to CPU list
|
2020-02-26 14:26:46 -07:00 |
|
neigh_list.h
|
Add method to copy Kokkos neighbor list to CPU list
|
2020-02-26 14:26:46 -07:00 |
|
neigh_request.cpp
|
Fix typo
|
2020-03-14 13:57:48 +09:00 |
|
neigh_request.h
|
…
|
|
|
neighbor.cpp
|
need to setup bins again if binning style has be reset
|
2020-07-19 12:12:20 -04:00 |
|
neighbor.h
|
remove dead code
|
2020-01-29 14:34:03 -05:00 |
|
npair.cpp
|
put implementation header first for all remaining main folder source files
|
2019-07-03 19:34:13 -04:00 |
|
npair.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_copy.cpp
|
more include file cleanup
|
2019-06-30 15:53:17 -04:00 |
|
npair_copy.h
|
…
|
|
|
npair_full_bin.cpp
|
more include file cleanup
|
2019-06-30 15:53:17 -04:00 |
|
npair_full_bin.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_full_bin_atomonly.cpp
|
more include file cleanup
|
2019-06-30 15:53:17 -04:00 |
|
npair_full_bin_atomonly.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_full_bin_ghost.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_full_bin_ghost.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_full_multi.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_full_multi.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_full_nsq.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_full_nsq.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_full_nsq_ghost.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_full_nsq_ghost.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_half_bin_atomonly_newton.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_half_bin_atomonly_newton.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_half_bin_newtoff.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_half_bin_newtoff.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_half_bin_newtoff_ghost.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_half_bin_newtoff_ghost.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_half_bin_newton.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_half_bin_newton.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_half_bin_newton_tri.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_half_bin_newton_tri.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_half_multi_newtoff.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_half_multi_newtoff.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_half_multi_newton.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_half_multi_newton.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_half_multi_newton_tri.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_half_multi_newton_tri.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_half_nsq_newtoff.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_half_nsq_newtoff.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_half_nsq_newtoff_ghost.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_half_nsq_newtoff_ghost.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_half_nsq_newton.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_half_nsq_newton.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_half_respa_bin_newtoff.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_half_respa_bin_newtoff.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_half_respa_bin_newton.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_half_respa_bin_newton.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_half_respa_bin_newton_tri.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_half_respa_bin_newton_tri.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_half_respa_nsq_newtoff.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_half_respa_nsq_newtoff.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_half_respa_nsq_newton.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_half_respa_nsq_newton.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_half_size_bin_newtoff.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_half_size_bin_newtoff.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_half_size_bin_newton.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_half_size_bin_newton.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_half_size_bin_newton_tri.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_half_size_bin_newton_tri.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_half_size_nsq_newtoff.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_half_size_nsq_newtoff.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_half_size_nsq_newton.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_half_size_nsq_newton.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_halffull_newtoff.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_halffull_newtoff.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_halffull_newton.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_halffull_newton.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_skip.cpp
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
npair_skip.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_skip_respa.cpp
|
continue cleaning up include files based on IWYU
|
2019-07-02 15:10:52 -04:00 |
|
npair_skip_respa.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_skip_size.cpp
|
continue cleaning up include files based on IWYU
|
2019-07-02 15:10:52 -04:00 |
|
npair_skip_size.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_skip_size_off2on.cpp
|
continue cleaning up include files based on IWYU
|
2019-07-02 15:10:52 -04:00 |
|
npair_skip_size_off2on.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
npair_skip_size_off2on_oneside.cpp
|
continue cleaning up include files based on IWYU
|
2019-07-02 15:10:52 -04:00 |
|
npair_skip_size_off2on_oneside.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
nstencil.cpp
|
move enum{NSQ,BIN,MULTI} to the Neighbor class in neighbor.h
|
2018-05-09 23:46:09 -04:00 |
|
nstencil.h
|
…
|
|
|
nstencil_full_bin_2d.cpp
|
continue cleaning up include files based on IWYU
|
2019-07-02 15:10:52 -04:00 |
|
nstencil_full_bin_2d.h
|
…
|
|
|
nstencil_full_bin_3d.cpp
|
continue cleaning up include files based on IWYU
|
2019-07-02 15:10:52 -04:00 |
|
nstencil_full_bin_3d.h
|
…
|
|
|
nstencil_full_ghost_bin_2d.cpp
|
continue cleaning up include files based on IWYU
|
2019-07-02 15:10:52 -04:00 |
|
nstencil_full_ghost_bin_2d.h
|
…
|
|
|
nstencil_full_ghost_bin_3d.cpp
|
continue cleaning up include files based on IWYU
|
2019-07-02 15:10:52 -04:00 |
|
nstencil_full_ghost_bin_3d.h
|
…
|
|
|
nstencil_full_multi_2d.cpp
|
continue cleaning up include files based on IWYU
|
2019-07-02 15:10:52 -04:00 |
|
nstencil_full_multi_2d.h
|
…
|
|
|
nstencil_full_multi_3d.cpp
|
continue cleaning up include files based on IWYU
|
2019-07-02 15:10:52 -04:00 |
|
nstencil_full_multi_3d.h
|
…
|
|
|
nstencil_half_bin_2d_newtoff.cpp
|
continue cleaning up include files based on IWYU
|
2019-07-02 15:10:52 -04:00 |
|
nstencil_half_bin_2d_newtoff.h
|
…
|
|
|
nstencil_half_bin_2d_newton.cpp
|
continue cleaning up include files based on IWYU
|
2019-07-02 15:10:52 -04:00 |
|
nstencil_half_bin_2d_newton.h
|
…
|
|
|
nstencil_half_bin_2d_newton_tri.cpp
|
continue cleaning up include files based on IWYU
|
2019-07-02 15:10:52 -04:00 |
|
nstencil_half_bin_2d_newton_tri.h
|
…
|
|
|
nstencil_half_bin_3d_newtoff.cpp
|
continue cleaning up include files based on IWYU
|
2019-07-02 15:10:52 -04:00 |
|
nstencil_half_bin_3d_newtoff.h
|
…
|
|
|
nstencil_half_bin_3d_newton.cpp
|
continue cleaning up include files based on IWYU
|
2019-07-02 15:10:52 -04:00 |
|
nstencil_half_bin_3d_newton.h
|
…
|
|
|
nstencil_half_bin_3d_newton_tri.cpp
|
continue cleaning up include files based on IWYU
|
2019-07-02 15:10:52 -04:00 |
|
nstencil_half_bin_3d_newton_tri.h
|
…
|
|
|
nstencil_half_ghost_bin_2d_newtoff.cpp
|
continue cleaning up include files based on IWYU
|
2019-07-02 15:10:52 -04:00 |
|
nstencil_half_ghost_bin_2d_newtoff.h
|
…
|
|
|
nstencil_half_ghost_bin_3d_newtoff.cpp
|
continue cleaning up include files based on IWYU
|
2019-07-02 15:10:52 -04:00 |
|
nstencil_half_ghost_bin_3d_newtoff.h
|
…
|
|
|
nstencil_half_multi_2d_newtoff.cpp
|
continue cleaning up include files based on IWYU
|
2019-07-02 15:10:52 -04:00 |
|
nstencil_half_multi_2d_newtoff.h
|
…
|
|
|
nstencil_half_multi_2d_newton.cpp
|
continue cleaning up include files based on IWYU
|
2019-07-02 15:10:52 -04:00 |
|
nstencil_half_multi_2d_newton.h
|
…
|
|
|
nstencil_half_multi_2d_newton_tri.cpp
|
continue cleaning up include files based on IWYU
|
2019-07-02 15:10:52 -04:00 |
|
nstencil_half_multi_2d_newton_tri.h
|
…
|
|
|
nstencil_half_multi_3d_newtoff.cpp
|
continue cleaning up include files based on IWYU
|
2019-07-02 15:10:52 -04:00 |
|
nstencil_half_multi_3d_newtoff.h
|
…
|
|
|
nstencil_half_multi_3d_newton.cpp
|
continue cleaning up include files based on IWYU
|
2019-07-02 15:10:52 -04:00 |
|
nstencil_half_multi_3d_newton.h
|
…
|
|
|
nstencil_half_multi_3d_newton_tri.cpp
|
continue cleaning up include files based on IWYU
|
2019-07-02 15:10:52 -04:00 |
|
nstencil_half_multi_3d_newton_tri.h
|
…
|
|
|
ntopo.cpp
|
put implementation header first for all remaining main folder source files
|
2019-07-03 19:34:13 -04:00 |
|
ntopo.h
|
move enum{IGNORE,WARN,ERROR) into Thermo class and use Thermo:: namespace to reference it
|
2018-05-09 18:11:31 -04:00 |
|
ntopo_angle_all.cpp
|
remove TAGINT_FORMAT from ntopo styles
|
2020-06-05 08:45:18 -04:00 |
|
ntopo_angle_all.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
ntopo_angle_partial.cpp
|
remove TAGINT_FORMAT from ntopo styles
|
2020-06-05 08:45:18 -04:00 |
|
ntopo_angle_partial.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
ntopo_angle_template.cpp
|
remove TAGINT_FORMAT from ntopo styles
|
2020-06-05 08:45:18 -04:00 |
|
ntopo_angle_template.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
ntopo_bond_all.cpp
|
remove TAGINT_FORMAT from ntopo styles
|
2020-06-05 08:45:18 -04:00 |
|
ntopo_bond_all.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
ntopo_bond_partial.cpp
|
remove TAGINT_FORMAT from ntopo styles
|
2020-06-05 08:45:18 -04:00 |
|
ntopo_bond_partial.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
ntopo_bond_template.cpp
|
remove TAGINT_FORMAT from ntopo styles
|
2020-06-05 08:45:18 -04:00 |
|
ntopo_bond_template.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
ntopo_dihedral_all.cpp
|
remove TAGINT_FORMAT from ntopo styles
|
2020-06-05 08:45:18 -04:00 |
|
ntopo_dihedral_all.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
ntopo_dihedral_partial.cpp
|
remove TAGINT_FORMAT from ntopo styles
|
2020-06-05 08:45:18 -04:00 |
|
ntopo_dihedral_partial.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
ntopo_dihedral_template.cpp
|
remove TAGINT_FORMAT from ntopo styles
|
2020-06-05 08:45:18 -04:00 |
|
ntopo_dihedral_template.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
ntopo_improper_all.cpp
|
remove TAGINT_FORMAT from ntopo styles
|
2020-06-05 08:45:18 -04:00 |
|
ntopo_improper_all.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
ntopo_improper_partial.cpp
|
more use of fmtlib and std::string
|
2020-06-25 22:50:38 -04:00 |
|
ntopo_improper_partial.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
ntopo_improper_template.cpp
|
remove TAGINT_FORMAT from ntopo styles
|
2020-06-05 08:45:18 -04:00 |
|
ntopo_improper_template.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
omp_compat.h
|
modernize CMake script code and add version tests for Clang and Intel to switch to OpenMP4 semantics
|
2020-04-11 18:35:37 -04:00 |
|
output.cpp
|
use references when creating styles
|
2020-07-13 09:40:58 -04:00 |
|
output.h
|
update manual and headers for updated error message
|
2019-04-08 07:16:22 -04:00 |
|
pack.h
|
more changes to doc pages and CMakeLists.txt
|
2018-08-14 15:44:25 -06:00 |
|
pair.cpp
|
print warning, when mixed pair coeffs were set explicitly but are not written in data file
|
2020-08-04 07:18:48 -04:00 |
|
pair.h
|
print warning, when mixed pair coeffs were set explicitly but are not written in data file
|
2020-08-04 07:18:48 -04:00 |
|
pair_beck.cpp
|
revert "fix" for pair style beck/gpu and correct beck and beck/omp instead
|
2020-08-27 17:14:05 -04:00 |
|
pair_beck.h
|
…
|
|
|
pair_born.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
pair_born.h
|
…
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|
|
pair_born_coul_dsf.cpp
|
merged in current master
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2020-01-13 10:34:31 -07:00 |
|
pair_born_coul_dsf.h
|
…
|
|
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pair_born_coul_wolf.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
pair_born_coul_wolf.h
|
…
|
|
|
pair_buck.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
pair_buck.h
|
…
|
|
|
pair_buck_coul_cut.cpp
|
bugfix for pair style buck/coul/cut
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2020-08-01 11:15:07 -04:00 |
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pair_buck_coul_cut.h
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…
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|
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pair_coul_cut.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
pair_coul_cut.h
|
…
|
|
|
pair_coul_debye.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
pair_coul_debye.h
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…
|
|
|
pair_coul_dsf.cpp
|
remove unused variable
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2020-06-04 13:31:30 -04:00 |
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pair_coul_dsf.h
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…
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|
|
pair_coul_streitz.cpp
|
use open_potential in pair style coul/streitz
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2020-08-07 18:06:43 -04:00 |
|
pair_coul_streitz.h
|
Update pair coul streitz
|
2020-08-03 13:13:47 -04:00 |
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pair_coul_wolf.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
pair_coul_wolf.h
|
…
|
|
|
pair_deprecated.cpp
|
small cleanup in "deprecated" styles
|
2020-07-07 13:40:15 -04:00 |
|
pair_deprecated.h
|
add reax to DEPRECATED pair style and state when it was removed from LAMMPS
|
2018-12-10 12:11:56 -05:00 |
|
pair_dpd.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
pair_dpd.h
|
…
|
|
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pair_dpd_tstat.cpp
|
merged in current master
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2020-01-13 10:34:31 -07:00 |
|
pair_dpd_tstat.h
|
…
|
|
|
pair_gauss.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
pair_gauss.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
pair_hybrid.cpp
|
address logic error with check for KOKKOS version of hybrid styles
|
2020-07-03 09:01:59 -04:00 |
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pair_hybrid.h
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
pair_hybrid_overlay.cpp
|
address logic error with check for KOKKOS version of hybrid styles
|
2020-07-03 09:01:59 -04:00 |
|
pair_hybrid_overlay.h
|
separate out svector handling to new virtual functions, so it can be handled differently for pair styles hybrid and hybrid/overlay
|
2019-09-12 12:30:22 -04:00 |
|
pair_lj96_cut.cpp
|
Add Kokkos version of compute orientorder/atom
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2020-02-24 13:27:40 -07:00 |
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pair_lj96_cut.h
|
…
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|
|
pair_lj_cubic.cpp
|
need to explicitly clamp the forces and energy in single function to zero at (implicit) pairwise cutoff
|
2020-08-01 14:05:04 -04:00 |
|
pair_lj_cubic.h
|
…
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|
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pair_lj_cut.cpp
|
replace strstr with utils::strmatch
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2020-08-10 16:28:42 -04:00 |
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pair_lj_cut.h
|
…
|
|
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pair_lj_cut_coul_cut.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
pair_lj_cut_coul_cut.h
|
…
|
|
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pair_lj_cut_coul_debye.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
pair_lj_cut_coul_debye.h
|
…
|
|
|
pair_lj_cut_coul_dsf.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
pair_lj_cut_coul_dsf.h
|
…
|
|
|
pair_lj_cut_coul_wolf.cpp
|
fix missing initialization bug in lj/cut/coul/wolf and update reference data
|
2020-08-01 14:18:40 -04:00 |
|
pair_lj_cut_coul_wolf.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
pair_lj_expand.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
pair_lj_expand.h
|
…
|
|
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pair_lj_gromacs.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
pair_lj_gromacs.h
|
…
|
|
|
pair_lj_gromacs_coul_gromacs.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
pair_lj_gromacs_coul_gromacs.h
|
…
|
|
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pair_lj_smooth.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
pair_lj_smooth.h
|
…
|
|
|
pair_lj_smooth_linear.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
pair_lj_smooth_linear.h
|
rename single2nd => single_hessian
|
2019-07-01 20:44:03 -04:00 |
|
pair_mie_cut.cpp
|
Add Kokkos version of compute orientorder/atom
|
2020-02-24 13:27:40 -07:00 |
|
pair_mie_cut.h
|
…
|
|
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pair_morse.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
pair_morse.h
|
…
|
|
|
pair_soft.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
pair_soft.h
|
…
|
|
|
pair_table.cpp
|
flag which table - identified by keyword - has a warning
|
2020-08-10 11:09:10 -04:00 |
|
pair_table.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
pair_ufm.cpp
|
must initialize scale array entries when using mixed parameters
|
2020-08-03 08:01:13 -04:00 |
|
pair_ufm.h
|
remove unused setting and array
|
2020-08-03 07:44:32 -04:00 |
|
pair_yukawa.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
pair_yukawa.h
|
…
|
|
|
pair_zbl.cpp
|
correct data file output format for ZBL style. update reference output.
|
2020-08-01 14:43:14 -04:00 |
|
pair_zbl.h
|
add restart and data file handling to pair style zbl
|
2020-06-23 08:55:47 -04:00 |
|
pair_zero.cpp
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
pair_zero.h
|
Fix typo
|
2020-03-14 13:57:48 +09:00 |
|
pointers.h
|
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
|
2019-07-03 06:16:16 -04:00 |
|
potential_file_reader.cpp
|
add warning message when unit conversion is enabled
|
2020-06-25 10:46:52 -04:00 |
|
potential_file_reader.h
|
initial implementation of automated unit conversion.
|
2020-06-22 17:57:05 -04:00 |
|
procmap.cpp
|
Merge branch 'master' into improve-include-consistency
|
2019-07-19 17:57:58 -04:00 |
|
procmap.h
|
…
|
|
|
random_mars.cpp
|
make certain that internal data in RanMars is initialized to avoid false positive with valgrind
|
2020-08-09 15:12:10 -04:00 |
|
random_mars.h
|
added restart capability to RanMars
|
2020-08-09 14:56:00 -04:00 |
|
random_park.cpp
|
put implementation header first for all remaining main folder source files
|
2019-07-03 19:34:13 -04:00 |
|
random_park.h
|
…
|
|
|
rcb.cpp
|
Merge pull request #1542 from akohlmey/improve-include-consistency
|
2019-07-29 20:12:41 -04:00 |
|
rcb.h
|
no need to include mpi.h in headers that include pointers.h (directly or indirectly)
|
2019-08-13 11:04:13 -04:00 |
|
read_data.cpp
|
print complete read_data and special output to both screen and logfile
|
2020-07-22 07:23:33 -04:00 |
|
read_data.h
|
Replace Atom::count_words with utils::count_words
|
2020-05-20 15:53:19 -04:00 |
|
read_dump.cpp
|
make more use of utils::logmesg()
|
2020-07-31 22:16:06 -04:00 |
|
read_dump.h
|
change isReaderParallel flag to parallel and generally adapt more to LAMMPS programming style
|
2020-01-20 09:20:42 -05:00 |
|
read_restart.cpp
|
make more use of utils::logmesg()
|
2020-07-31 22:16:06 -04:00 |
|
read_restart.h
|
multiple consistency improvements for restart files
|
2020-01-31 10:49:59 -05:00 |
|
reader.cpp
|
more local buffers removed and file error status added.
|
2020-06-04 20:14:19 -04:00 |
|
reader.h
|
Added the boxinfo argument
|
2019-07-08 17:25:23 -06:00 |
|
reader_native.cpp
|
Remove strtok from reader_native.cpp
|
2020-08-10 15:56:06 -04:00 |
|
reader_native.h
|
Remove strtok from reader_native.cpp
|
2020-08-10 15:56:06 -04:00 |
|
reader_xyz.cpp
|
Merge branch 'master' into improve-include-consistency
|
2019-07-19 17:57:58 -04:00 |
|
reader_xyz.h
|
Added the boxinfo argument
|
2019-07-08 17:25:23 -06:00 |
|
region.cpp
|
continuing to clean up include file lists
|
2019-07-04 08:39:17 -04:00 |
|
region.h
|
minor tweaks to already processed files
|
2019-07-08 16:22:55 -04:00 |
|
region_block.cpp
|
continuing to clean up include file lists
|
2019-07-04 08:39:17 -04:00 |
|
region_block.h
|
…
|
|
|
region_cone.cpp
|
continuing to clean up include file lists
|
2019-07-04 08:39:17 -04:00 |
|
region_cone.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
region_cylinder.cpp
|
continuing to clean up include file lists
|
2019-07-04 08:39:17 -04:00 |
|
region_cylinder.h
|
support variables for more region properties
|
2018-12-13 14:06:12 -05:00 |
|
region_deprecated.cpp
|
small cleanup in "deprecated" styles
|
2020-07-07 13:40:15 -04:00 |
|
region_deprecated.h
|
add deprecated dump and region styles
|
2018-10-17 18:13:12 -04:00 |
|
region_intersect.cpp
|
continuing to clean up include file lists
|
2019-07-04 08:39:17 -04:00 |
|
region_intersect.h
|
…
|
|
|
region_plane.cpp
|
continuing to clean up include file lists
|
2019-07-04 08:39:17 -04:00 |
|
region_plane.h
|
…
|
|
|
region_prism.cpp
|
continuing to clean up include file lists
|
2019-07-04 08:39:17 -04:00 |
|
region_prism.h
|
…
|
|
|
region_sphere.cpp
|
continuing to clean up include file lists
|
2019-07-04 08:39:17 -04:00 |
|
region_sphere.h
|
support variables for more region properties
|
2018-12-13 14:06:12 -05:00 |
|
region_union.cpp
|
continuing to clean up include file lists
|
2019-07-04 08:39:17 -04:00 |
|
region_union.h
|
…
|
|
|
replicate.cpp
|
fix bug when applying floating point output formatting to integers
|
2020-08-04 19:10:19 -04:00 |
|
replicate.h
|
…
|
|
|
rerun.cpp
|
continuing to clean up include file lists
|
2019-07-04 08:39:17 -04:00 |
|
rerun.h
|
…
|
|
|
reset_atom_ids.cpp
|
fix incorrect ubuf decoding bug in reset_atom_ids
|
2020-07-27 09:48:13 -04:00 |
|
reset_atom_ids.h
|
rename reset_ids command to reset_atom_ids
|
2020-07-07 13:32:00 -04:00 |
|
reset_mol_ids.cpp
|
must not try to delete computes if they have not been created and their ids not yet set
|
2020-08-26 11:50:20 -04:00 |
|
reset_mol_ids.h
|
reset_mol_ids: unique created computes
|
2020-08-21 14:52:39 -04:00 |
|
respa.cpp
|
make more use of convenience functions for adding fixes and computes
|
2020-06-28 18:57:22 -04:00 |
|
respa.h
|
…
|
|
|
run.cpp
|
continuing to clean up include file lists
|
2019-07-04 08:39:17 -04:00 |
|
run.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
set.cpp
|
make more use of utils::logmesg()
|
2020-07-31 22:16:06 -04:00 |
|
set.h
|
modified versions of creating atoms on subset of lattice, ditto for set type/fraction
|
2020-01-21 13:31:47 -07:00 |
|
special.cpp
|
print complete read_data and special output to both screen and logfile
|
2020-07-22 07:23:33 -04:00 |
|
special.h
|
remove trailing whitespace
|
2019-03-26 11:17:21 -04:00 |
|
suffix.h
|
Add Kokkos version of compute orientorder/atom
|
2020-02-24 13:27:40 -07:00 |
|
table_file_reader.cpp
|
add unit conversion to table pair style
|
2020-06-25 04:31:34 -04:00 |
|
table_file_reader.h
|
add unit conversion to table pair style
|
2020-06-25 04:31:34 -04:00 |
|
text_file_reader.cpp
|
Only count new words
|
2020-06-11 13:49:58 -04:00 |
|
text_file_reader.h
|
Performance optimization of Tokenizer
|
2020-06-11 00:22:04 -04:00 |
|
thermo.cpp
|
Remove strtok in thermo.cpp
|
2020-08-10 13:53:59 -04:00 |
|
thermo.h
|
add comparisons for pressure (atm vs. bar)
|
2020-06-23 00:10:46 -04:00 |
|
timer.cpp
|
Move timespec2seconds to utils
|
2020-08-03 16:54:53 -04:00 |
|
timer.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
tokenizer.cpp
|
Merge remote-tracking branch 'origin/master' into refactor-reading
|
2020-07-17 23:08:26 -04:00 |
|
tokenizer.h
|
Merge remote-tracking branch 'origin/master' into refactor-reading
|
2020-07-17 23:08:26 -04:00 |
|
universe.cpp
|
more local buffers removed and file error status added.
|
2020-06-04 20:14:19 -04:00 |
|
universe.h
|
bulk removal of #include <cstdio> from header files
|
2019-06-27 21:54:07 -04:00 |
|
update.cpp
|
use references when creating styles
|
2020-07-13 09:40:58 -04:00 |
|
update.h
|
Add Kokkos version of minimize
|
2019-08-28 09:41:15 -06:00 |
|
utils.cpp
|
update utils namespace documentation including doxygen parts
|
2020-08-28 18:21:18 -04:00 |
|
utils.h
|
update utils namespace documentation including doxygen parts
|
2020-08-28 18:21:18 -04:00 |
|
variable.cpp
|
silence compiler warning when converting MAXBIGINT to a double
|
2020-08-04 19:07:53 -04:00 |
|
variable.h
|
fix merge artifact
|
2020-07-20 20:40:02 -04:00 |
|
velocity.cpp
|
print warning only on MPI rank 0
|
2020-08-09 13:57:04 -04:00 |
|
velocity.h
|
add placeholders to include files for error messges
|
2018-04-03 17:48:31 -06:00 |
|
verlet.cpp
|
small i/o tweaks
|
2020-07-24 14:10:30 -04:00 |
|
verlet.h
|
…
|
|
|
version.h
|
update version strings for new attempt for a patch release
|
2020-08-22 16:42:39 -04:00 |
|
write_coeff.cpp
|
more local buffers removed and file error status added.
|
2020-06-04 20:14:19 -04:00 |
|
write_coeff.h
|
bulk removal of #include <cstdio> from header files
|
2019-06-27 21:54:07 -04:00 |
|
write_data.cpp
|
print warning, when mixed pair coeffs were set explicitly but are not written in data file
|
2020-08-04 07:18:48 -04:00 |
|
write_data.h
|
enable write_data for atom styles with bonus data
|
2020-07-06 17:30:45 -06:00 |
|
write_dump.cpp
|
remove .c_str() and simplify output in several places
|
2020-06-03 16:37:30 -04:00 |
|
write_dump.h
|
update manual and headers for updated error message
|
2019-04-08 07:16:22 -04:00 |
|
write_restart.cpp
|
make more use of utils::logmesg()
|
2020-07-31 22:16:06 -04:00 |
|
write_restart.h
|
simplify writing restarts a bit more
|
2020-06-05 07:31:39 -04:00 |
60dfb6f77f