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lammps/src
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To Quy-Dong 1ce1474864 Update README
2020-01-14 18:13:53 +01:00
..
ASPHERE
revert changes that would undo parts of PR #1731
2019-10-28 15:41:02 -04:00
BODY
whitespace cleanup: remove (evil) tabs
2019-11-03 11:01:42 -05:00
CLASS2
Bug fix for lj/class2/coul/long/gpu
2019-12-19 14:45:19 -05:00
COLLOID
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
COMPRESS
add support for adding an ITEM: TIME output to some dump files
2019-09-30 11:03:22 -04:00
CORESHELL
Merge branch 'master' into improve-include-consistency
2019-07-09 14:50:00 -04:00
DEPEND
…
DIPOLE
Merge branch 'master' into fix-compiler-warnings
2019-10-25 14:07:50 -04:00
GPU
add suffix_flag settings to GPU package styles
2020-01-10 15:29:53 -05:00
GRANULAR
remove trailing whitespace
2019-11-12 16:13:01 -05:00
KIM
Certificate Verification
2019-12-12 12:57:34 -06:00
KOKKOS
Don't change comm flags when there is only 1 MPI rank
2019-12-10 10:10:12 -07:00
KSPACE
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
LATTE
more rearranging of include file order to put implementation headers first
2019-07-03 21:57:39 -04:00
MAKE
Updated Makefile.stampede: replacement options icc
2020-01-07 21:47:43 -05:00
MANYBODY
rename count_embed to numforce and move the location where numforce is set to 0
2019-11-15 19:49:30 -05:00
MC
fix whitespace issue
2020-01-11 21:05:08 -05:00
MESSAGE
make use of utils::sfgets() in a few more places
2019-10-19 13:26:55 -04:00
MISC
Merge pull request #1569 from JunChiehWang/random_deposit
2019-10-30 16:55:45 -04:00
MOLECULE
mass replace calls to fread() with utils::sfread()
2019-10-19 09:25:49 -04:00
MPIIO
some cleanup for missed steps in previous change sets
2019-07-12 16:37:01 -04:00
MSCG
more rearranging of include file order to put implementation headers first
2019-07-03 21:57:39 -04:00
OPT
rename count_embed to numforce and move the location where numforce is set to 0
2019-11-15 19:49:30 -05:00
PERI
Merge branch 'master' into fix-compiler-warnings
2019-10-25 14:07:50 -04:00
POEMS
correct forward declaration of POEMS workspace class
2019-07-22 14:36:09 -04:00
PYTHON
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
QEQ
some more OpenMP related warnings squashed and code simplified
2019-10-18 17:17:04 +02:00
REPLICA
Add Kokkos version of minimize
2019-08-28 09:41:15 -06:00
RIGID
remove trailing whitespace
2019-12-20 15:08:51 -05:00
SHOCK
more rearranging of include file order to put implementation headers first
2019-07-03 21:57:39 -04:00
SNAP
Fixed error in compute snap for quadratic and add log files for regression testing
2019-12-02 18:30:38 -07:00
SPIN
Commit JT 112719
2019-11-27 06:26:34 -07:00
SRD
more rearranging of include file order to put implementation headers first
2019-07-03 21:57:39 -04:00
STUBS
prefer local mpi.h file by using '#include "mpi.h"' instead of '#include <mpi.h>'
2019-10-15 09:28:34 +02:00
USER-ADIOS
more rearranging of include file order to put implementation headers first
2019-07-03 21:57:39 -04:00
USER-ATC
resolve unused parameter warnings in USER-ATC package
2019-10-20 13:36:06 -04:00
USER-AWPMD
Merge branch 'master' into fix-compiler-warnings
2019-10-25 14:07:50 -04:00
USER-BOCS
Changed the code in the read_F_table function to conform to the "expected behavior" description in #1572. Adopted a best-of-both-worlds approach, though, and processed the whole input file all the way through, emitting a message for each problem found, before issuing a final error message to stop processing. Updated doc to clarify requirement for uniform spacing of pressure correction points.
2019-08-02 08:46:04 -04:00
USER-CGDNA
Merge pull request #1802 from rbberger/small-fixes
2019-12-12 09:36:53 -07:00
USER-CGSDK
mass replace calls to fread() with utils::sfread()
2019-10-19 09:25:49 -04:00
USER-COLVARS
fix off-by-one errors in ndx_group
2019-10-18 18:22:14 -04:00
USER-DIFFRACTION
fix typos
2019-09-17 08:24:40 -04:00
USER-DPD
Merge branch 'master' into fix-compiler-warnings
2019-10-25 14:07:50 -04:00
USER-DRUDE
Merge branch 'master' into fix-compiler-warnings
2019-10-25 14:07:50 -04:00
USER-EFF
mass replace calls to fread() with utils::sfread()
2019-10-19 09:25:49 -04:00
USER-FEP
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
USER-H5MD
silence compiler warning about unused parameter
2018-11-28 22:20:42 -05:00
USER-INTEL
plug small memory leak
2020-01-07 15:32:44 -05:00
USER-LB
more include handling cleanup in USER packages
2019-07-12 18:00:59 -04:00
USER-MANIFOLD
continuing include file handling cleanup
2019-07-10 08:49:16 -04:00
USER-MEAMC
correct whitespace issues in pair_meamc.cpp
2020-01-06 15:16:08 -05:00
USER-MESO
mass replace calls to fread() with utils::sfread()
2019-10-19 09:25:49 -04:00
USER-MGPT
more include handling cleanup in USER packages
2019-07-12 18:00:59 -04:00
USER-MISC
Update README
2020-01-14 18:13:53 +01:00
USER-MOFFF
mass replace calls to fread() with utils::sfread()
2019-10-19 09:25:49 -04:00
USER-MOLFILE
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
USER-NETCDF
MAINT: Replaced special character with a space.
2019-01-23 11:29:49 +01:00
USER-OMP
no need to flag ibody as private
2020-01-08 15:13:34 -05:00
USER-PHONON
correct whitespace issue in dynamical_matrix.cpp
2020-01-06 15:21:18 -05:00
USER-PLUMED
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
USER-PTM
make use of utils::sfgets() in a few more places
2019-10-19 13:26:55 -04:00
USER-QMMM
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
USER-QTB
fix up some leftover include issues that got overlooked in previous changes
2019-07-11 07:22:41 -04:00
USER-QUIP
whitespace cleanup
2019-05-29 14:42:18 -04:00
USER-REAXC
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
USER-SCAFACOS
use ev_init for kspace
2019-03-13 17:55:30 +01:00
USER-SDPD
fix up some leftover include issues that got overlooked in previous changes
2019-07-11 07:22:41 -04:00
USER-SMD
starting to work on includes in USER-OMP
2019-07-11 22:12:01 -04:00
USER-SMTBQ
update packages USER-SPH, USER-SMTBQ, USER-SDPD, USER-TALLY, USER-UEF, USER-YAFF
2019-07-09 16:11:25 -04:00
USER-SPH
Merge branch 'master' into improve-include-consistency
2019-07-10 14:18:42 -04:00
USER-TALLY
update packages USER-SPH, USER-SMTBQ, USER-SDPD, USER-TALLY, USER-UEF, USER-YAFF
2019-07-09 16:11:25 -04:00
USER-UEF
fix up some leftover include issues that got overlooked in previous changes
2019-07-11 07:22:41 -04:00
USER-VTK
don't delete arrays the base class expects to be present
2019-10-30 13:52:22 -04:00
USER-YAFF
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
VORONOI
complete cleaning includes in some more packages
2019-07-08 16:45:21 -04:00
.gitignore
Added oxRNA2 files to .gitignore
2019-12-18 11:31:02 +00:00
accelerator_kokkos.h
some cleanup for missed steps in previous change sets
2019-07-12 16:37:01 -04:00
accelerator_omp.h
Fix USER-OMP compilation with CMake
2018-08-27 22:11:15 -04:00
angle_deprecated.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -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
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -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
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
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
angle.cpp
update angle.h and angle.cpp to compute per-atom centroid virial according to vflag=8
2019-10-04 18:05:25 +09:00
angle.h
update angle.h and angle.cpp to compute per-atom centroid virial according to vflag=8
2019-10-04 18:05:25 +09:00
atom_map.cpp
fix segfault in atom map hash when using "clear".
2019-10-17 09:29:21 -04:00
atom_map.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
atom_masks.h
…
atom_vec_atomic.cpp
Merge branch 'master' into improve-include-consistency
2019-07-10 14:18:42 -04:00
atom_vec_atomic.h
…
atom_vec_body.cpp
Merge branch 'master' into improve-include-consistency
2019-07-10 14:18:42 -04:00
atom_vec_body.h
some more include file consistency changes
2019-06-27 17:11:53 -04:00
atom_vec_charge.cpp
Merge branch 'master' into improve-include-consistency
2019-07-10 14:18:42 -04:00
atom_vec_charge.h
…
atom_vec_ellipsoid.cpp
Merge branch 'master' into improve-include-consistency
2019-07-19 17:57:58 -04:00
atom_vec_ellipsoid.h
make nlocal_bonus accessible
2019-02-17 17:14:01 -05:00
atom_vec_hybrid.cpp
Merge pull request #1556 from lammps/bug-maxexchange
2019-07-30 17:09:18 -04:00
atom_vec_hybrid.h
more header cleanup
2019-06-27 20:52:23 -04:00
atom_vec_line.cpp
Merge branch 'master' into improve-include-consistency
2019-07-10 14:18:42 -04:00
atom_vec_line.h
make nlocal_bonus accessible
2019-02-17 17:14:01 -05:00
atom_vec_sphere.cpp
Merge branch 'master' into improve-include-consistency
2019-07-10 14:18:42 -04:00
atom_vec_sphere.h
…
atom_vec_tri.cpp
Merge branch 'master' into improve-include-consistency
2019-07-10 14:18:42 -04:00
atom_vec_tri.h
make nlocal_bonus accessible
2019-02-17 17:14:01 -05:00
atom_vec.cpp
Merge pull request #1556 from lammps/bug-maxexchange
2019-07-30 17:09:18 -04:00
atom_vec.h
Merge pull request #1556 from lammps/bug-maxexchange
2019-07-30 17:09:18 -04:00
atom.cpp
fix segfault in atom map hash when using "clear".
2019-10-17 09:29:21 -04:00
atom.h
Implement GPU pair style lj/cut/tip4p/long/gpu
2019-11-10 02:38:58 +03:00
balance.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -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
Merge pull request #1556 from lammps/bug-maxexchange
2019-07-30 17:09:18 -04:00
bond_deprecated.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -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
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
bond_hybrid.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
bond_zero.cpp
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
bond_zero.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
bond.cpp
add a comment to bond.cpp about per-atom virial and per-atom centroid virial equivalency
2019-10-08 15:41:13 +09:00
bond.h
Merge branch 'master' into improve-include-consistency
2019-07-26 17:24:32 -04:00
change_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
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_brick.cpp
Merge pull request #1556 from lammps/bug-maxexchange
2019-07-30 17:09:18 -04:00
comm_brick.h
more robust version of atom exchange size
2019-07-09 16:17:54 -06:00
comm_tiled.cpp
Merge pull request #1556 from lammps/bug-maxexchange
2019-07-30 17:09:18 -04:00
comm_tiled.h
no need to include mpi.h in headers that include pointers.h (directly or indirectly)
2019-08-13 11:04:13 -04:00
comm.cpp
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
comm.h
Merge pull request #1556 from lammps/bug-maxexchange
2019-07-30 17:09:18 -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_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_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_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_local.cpp
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
compute_bond_local.h
add variable option to compute bond/angle/dihedral local
2018-09-04 14:48:44 -06:00
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_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
pairwise -> two-body for clarity in appropriate comments
2019-11-13 19:48:52 +09:00
compute_centroid_stress_atom.h
add compute centroid/stress/atom
2019-10-08 16:06:13 +09:00
compute_chunk_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_chunk_atom.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
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
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_cna_atom.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_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_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
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_coord_atom.h
there really isn't a problem with calling this compute multiple times
2019-05-17 15:26:35 -04:00
compute_deprecated.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_deprecated.h
add DEPRECATED compute style
2018-10-17 16:05:10 -04:00
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_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_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
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -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_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_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_fragment_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_fragment_atom.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
compute_global_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_global_atom.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
compute_group_group.cpp
Merge branch 'master' into improve-include-consistency
2019-07-09 14:50:00 -04:00
compute_group_group.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
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_gyration.cpp
Merge branch 'master' into improve-include-consistency
2019-07-09 14:50:00 -04:00
compute_gyration.h
…
compute_heat_flux.cpp
update compute heat/flux to work with compute centroid/stress/atom
2019-10-08 12:05:49 +09:00
compute_heat_flux.h
…
compute_hexorder_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_hexorder_atom.h
…
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_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_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_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_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_msd_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_msd_chunk.h
…
compute_msd.cpp
Merge branch 'master' into improve-include-consistency
2019-07-09 14:50:00 -04:00
compute_msd.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
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
compute_orientorder_atom.h
Added Wlhat
2019-08-25 12:06:25 -06:00
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_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_pe_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_pe_atom.h
…
compute_pe.cpp
Compute pe doesn't touch atom data
2019-09-09 12:29:46 -06:00
compute_pe.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
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_atom.h
more 'war on tabs'
2019-03-29 10:21:44 -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_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_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_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
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_stress_atom.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_temp.cpp
Merge branch 'master' into improve-include-consistency
2019-07-09 14:50:00 -04:00
compute_temp.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
Merge branch 'master' into improve-include-consistency
2019-07-09 14:50:00 -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
…
compute.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.h
add support for pressatomflag=2 to compute.h and vflag=8 to integrate.cpp and min.cpp to indicate centroid atomic stress computation
2019-10-04 17:34:15 +09:00
create_atoms.cpp
Merge branch 'master' into random_deposit
2019-10-04 14:55:29 +02:00
create_atoms.h
…
create_bonds.cpp
Added function for creating an improper using single/improper
2019-10-08 10:46:27 +01:00
create_bonds.h
Added function for creating an improper using single/improper
2019-10-08 10:46:27 +01:00
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
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
delete_atoms.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
delete_bonds.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
delete_bonds.h
…
Depend.sh
first commit: added SDPD
2018-10-30 17:40:00 +03:30
deprecated.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
deprecated.h
make default style name for deprecated styles uppercase, so it is considered internal
2018-10-17 16:04:52 -04:00
dihedral_deprecated.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_deprecated.h
implement deprecated styles for bond, angle, dihedral, and improper
2018-10-17 16:26:20 -04:00
dihedral_hybrid.cpp
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
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
dihedral.cpp
update dihedral.h and dihedral.cpp to compute per-atom centroid virial according to vflag=8
2019-10-04 18:27:04 +09:00
dihedral.h
update dihedral.h and dihedral.cpp to compute per-atom centroid virial according to vflag=8
2019-10-04 18:27:04 +09:00
displace_atoms.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
displace_atoms.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
domain.cpp
do not reset box (i.e. apply shrink-wrapping) for systems without atoms
2019-10-08 02:40:08 -04:00
domain.h
continue cleaning up include file lists
2019-06-29 09:37:44 -04:00
dump_atom.cpp
add support for adding an ITEM: TIME output to some dump files
2019-09-30 11:03:22 -04:00
dump_atom.h
…
dump_cfg.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_cfg.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
dump_custom.cpp
don't segfault if some derived class deletes the list of user format strings
2019-10-30 13:53:09 -04:00
dump_custom.h
Commit modifs before release 1 (03/26/18)
2018-04-26 15:26:31 -06:00
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
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
dump_deprecated.h
add deprecated dump and region styles
2018-10-17 18:13:12 -04:00
dump_image.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_image.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
dump_local.cpp
add support for adding an ITEM: TIME output to some dump files
2019-09-30 11:03:22 -04:00
dump_local.h
add dump style local/gz to COMPRESS packages
2019-09-12 14:38:09 -04:00
dump_movie.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_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
…
dump.cpp
add support for adding an ITEM: TIME output to some dump files
2019-09-30 11:03:22 -04:00
dump.h
add support for adding an ITEM: TIME output to some dump files
2019-09-30 11:03:22 -04:00
error.cpp
need to include update.h when exceptions are enabled
2019-08-01 07:07:21 -04:00
error.h
…
exceptions.h
…
finish.cpp
some cleanup for missed steps in previous change sets
2019-07-12 16:37:01 -04:00
finish.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
fix_adapt.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_adapt.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
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
check status of ftruncate() in ave/* fixes
2019-10-19 10:49:05 -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
check status of ftruncate() in ave/* fixes
2019-10-19 10:49:05 -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_weight.cpp
check status of ftruncate() in ave/* fixes
2019-10-19 10:49:05 -04:00
fix_ave_histo_weight.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
fix_ave_histo.cpp
check status of ftruncate() in ave/* fixes
2019-10-19 10:49:05 -04:00
fix_ave_histo.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
fix_ave_time.cpp
missed one unchecked call to ftruncate()
2019-10-19 16:36:13 -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
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_balance.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
fix_box_relax.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_box_relax.h
…
fix_controller.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_controller.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
fix_deform.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_deform.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
fix_deprecated.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_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_enforce2d.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_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
fix whitespace issue
2020-01-08 17:21:35 -05:00
fix_gravity.h
enable fix rigid commands to add gravity to COM of rigid bodies
2019-12-06 11:04:50 -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
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_halt.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
fix_heat.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_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
Fixed vfull tally bug
2019-10-14 19:11:50 -07:00
fix_langevin.h
resolve fsflag conflict fix_langevin
2019-09-23 13:29:10 -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
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -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
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
fix_neigh_history.h
continue cleaning up include file lists
2019-06-29 09:37:44 -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_nh.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.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
fix_nph_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_nph_sphere.h
…
fix_nph.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_nph.h
…
fix_npt_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_npt_sphere.h
…
fix_npt.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_npt.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_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_nvt_sllod.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_nvt_sllod.h
…
fix_nvt_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_nvt_sphere.h
…
fix_nvt.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_nvt.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
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_press_berendsen.h
…
fix_print.cpp
one more whitespace cleanup
2019-11-14 09:42:44 -05:00
fix_print.h
make fix print work the same for run, multiple runs, rerun
2019-11-12 10:16:50 -07:00
fix_property_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_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
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_restrain.h
forgot to reduce energies
2018-05-08 10:46:41 +02:00
fix_setforce.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_setforce.h
…
fix_spring_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
fix_spring_chunk.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
fix_spring_rg.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_rg.h
…
fix_spring_self.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_self.h
…
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_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
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_state.h
…
fix_store.cpp
Merge pull request #1556 from lammps/bug-maxexchange
2019-07-30 17:09:18 -04:00
fix_store.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
fix_temp_berendsen.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_temp_berendsen.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
fix_temp_csld.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_temp_csld.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
fix_temp_csvr.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_temp_csvr.h
…
fix_temp_rescale.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_temp_rescale.h
…
fix_tmd.cpp
Merge branch 'master' into improve-include-consistency
2019-07-19 17:57:58 -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_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
fix whitespace issues
2020-01-13 22:47:06 -05:00
fix_wall_reflect.h
fix whitespace issues
2020-01-13 22:47:06 -05:00
fix_wall_region.cpp
change order of morse style wall potential parameters to be consistent with pair morse and bond morse
2019-08-20 11:27:29 -04:00
fix_wall_region.h
Added a Morse potential option to 'fix wall/region'
2019-02-21 01:49:04 +01:00
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.cpp
Merge pull request #1556 from lammps/bug-maxexchange
2019-07-30 17:09:18 -04:00
fix.h
Merge pull request #1556 from lammps/bug-maxexchange
2019-07-30 17:09:18 -04:00
force.cpp
whitespace cleanup: remove (evil) tabs
2019-11-03 11:01:42 -05:00
force.h
added "likewise" as suggested by @sjplimp
2019-10-11 17:19:47 +02:00
group.cpp
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
group.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
hashlittle.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
hashlittle.h
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
image.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
image.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
imbalance_group.cpp
…
imbalance_group.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
imbalance_neigh.cpp
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
imbalance_neigh.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
imbalance_store.cpp
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
imbalance_store.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
imbalance_time.cpp
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
imbalance_time.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
imbalance_var.cpp
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
imbalance_var.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
imbalance.cpp
…
imbalance.h
more include file cleanup
2019-06-30 15:53:17 -04:00
improper_deprecated.cpp
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -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
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
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
improper.cpp
update improper.h and improper.cpp to compute per-atom centroid virial according to vflag=8
2019-10-04 18:33:26 +09:00
improper.h
update improper.h and improper.cpp to compute per-atom centroid virial according to vflag=8
2019-10-04 18:33:26 +09:00
info.cpp
remove unused variable
2019-12-11 08:34:56 -05:00
info.h
refactor MPI library info query so it can be added to -help flag output
2019-12-11 05:33:16 -05:00
input.cpp
Add Kokkos version of minimize
2019-08-28 09:41:15 -06:00
input.h
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
Install.sh
update dependencies for USER-CGSDK package. make script permissions consistent
2018-05-09 16:13:54 -04:00
integrate.cpp
add support for pressatomflag=2 to compute.h and vflag=8 to integrate.cpp and min.cpp to indicate centroid atomic stress computation
2019-10-04 17:34:15 +09:00
integrate.h
add support for pressatomflag=2 to compute.h and vflag=8 to integrate.cpp and min.cpp to indicate centroid atomic stress computation
2019-10-04 17:34:15 +09:00
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_deprecated.cpp
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -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
kspace.cpp
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
kspace.h
evil tab removal
2019-09-17 08:37:32 -04:00
lammps.cpp
refactor MPI library info query so it can be added to -help flag output
2019-12-11 05:33:16 -05:00
lammps.h
lammps.h must include cstdio and mpi.h
2019-06-27 22:14:06 -04:00
lattice.cpp
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
lattice.h
…
library.cpp
Add more detailed code documentation
2019-11-13 14:30:13 -05:00
library.h
Merge branch 'master' into library_interface_update
2019-12-03 12:51:17 -05:00
lmppython.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
lmppython.h
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
lmptype.h
fix typo in C++11 non-compliance pre-processor error message
2019-10-28 14:03:49 -04:00
lmpwindows.h
fix typo
2019-05-30 18:36:09 -04:00
main.cpp
correct compilation error with exceptions enabled in main.cpp
2019-08-01 08:14:27 -04:00
Make.sh
add support for creating packages_*.h files in conventional make
2019-04-07 20:52:15 -04:00
Makefile
refactor commands in the STUBS folder for 'make serial' and 'make clean-serial'
2019-07-26 15:42:34 -04:00
Makefile.list
rollback unneeded change to Makefile.list per review
2019-06-21 15:50:52 +01:00
Makefile.package.empty
…
Makefile.package.settings.empty
…
math_complex.h
remove deprecated 'register' keyword. closes #922
2018-05-18 17:43:18 -04:00
math_const.h
…
math_extra.cpp
Revert "new versions of jacobi() method"
2019-07-26 09:38:32 -04:00
math_extra.h
Revert "new versions of jacobi() method"
2019-07-26 09:38:32 -04:00
math_special.cpp
Add range checks for MathSpecial::fm_exp
2019-12-17 22:23:19 +01:00
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
add missing include for compiling with intel compilers without TBB
2019-09-13 09:47:02 -04:00
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_cg.cpp
Merge branch 'master' into HEAD
2019-11-04 16:52:02 -05:00
min_cg.h
…
min_fire.cpp
Commit JT 110419
2019-11-04 09:04:43 -07:00
min_fire.h
…
min_hftn.cpp
Commit JT 092319
2019-09-23 11:12:31 -06:00
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
Commit JT 110419
2019-11-04 09:04:43 -07:00
min_quickmin.h
…
min_sd.cpp
Commit JT 110419
2019-11-04 09:04:43 -07:00
min_sd.h
…
min.cpp
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
min.h
Fix issue in Kokkos minimize
2019-12-19 09:31:30 -07:00
minimize.cpp
Add Kokkos version of minimize
2019-08-28 09:41:15 -06:00
minimize.h
…
modify.cpp
Merge branch 'master' into fix-compiler-warnings
2019-10-25 14:07:50 -04:00
modify.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
molecule.cpp
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
molecule.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
mpiio.h
minor tweaks to already processed files
2019-07-08 16:22:55 -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
apply memory alignment settings from my_page.h to my_pool_chunk.h
2019-06-27 00:39:47 -04:00
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
nbin.cpp
Merge branch 'master' into improve-include-consistency
2019-07-09 14:50:00 -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
neigh_list.cpp
Expose Neighbor lists via library interface
2019-09-12 13:46:05 -04:00
neigh_list.h
Expose Neighbor lists via library interface
2019-09-12 13:46:05 -04:00
neigh_request.cpp
…
neigh_request.h
whitespace cleanup
2018-03-15 21:57:45 -04:00
neighbor.cpp
Merge branch 'master' into library_interface_update
2019-11-12 15:17:32 -05:00
neighbor.h
more include file cleanup
2019-06-30 15:53:17 -04:00
npair_copy.cpp
more include file cleanup
2019-06-30 15:53:17 -04:00
npair_copy.h
…
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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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
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.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.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.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
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_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_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_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_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_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_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_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_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_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_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
…
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.cpp
move enum{NSQ,BIN,MULTI} to the Neighbor class in neighbor.h
2018-05-09 23:46:09 -04:00
nstencil.h
…
ntopo_angle_all.cpp
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -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
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -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
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -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
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -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
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -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
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -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
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -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
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -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
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -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
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -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
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -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
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
ntopo_improper_template.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
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
output.cpp
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -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
Package.sh
update dependencies for USER-CGSDK package. make script permissions consistent
2018-05-09 16:13:54 -04:00
pair_beck.cpp
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
pair_beck.h
…
pair_born_coul_dsf.cpp
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
pair_born_coul_dsf.h
…
pair_born_coul_wolf.cpp
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
pair_born_coul_wolf.h
…
pair_born.cpp
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
pair_born.h
…
pair_buck_coul_cut.cpp
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
pair_buck_coul_cut.h
…
pair_buck.cpp
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
pair_buck.h
…
pair_coul_cut.cpp
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
pair_coul_cut.h
…
pair_coul_debye.cpp
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
pair_coul_debye.h
…
pair_coul_dsf.cpp
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
pair_coul_dsf.h
…
pair_coul_streitz.cpp
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
pair_coul_streitz.h
replace leading tabs
2018-03-16 12:34:33 -04:00
pair_coul_wolf.cpp
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
pair_coul_wolf.h
…
pair_deprecated.cpp
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -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_tstat.cpp
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
pair_dpd_tstat.h
…
pair_dpd.cpp
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
pair_dpd.h
…
pair_gauss.cpp
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
pair_gauss.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
pair_hybrid_overlay.cpp
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_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_hybrid.cpp
disallow per substyle special bond factors with certain suffix styles
2020-01-10 16:58:39 -05:00
pair_hybrid.h
address pair match issue with multiple hybrid substyles in exclusion settings
2019-11-05 11:03:25 -05:00
pair_lj96_cut.cpp
refactor sfgets() and sfread() to both allow NULL filenames and guess from /proc if needed and possible
2019-10-18 17:55:28 +02:00
pair_lj96_cut.h
…
pair_lj_cubic.cpp
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
pair_lj_cubic.h
…
pair_lj_cut_coul_cut.cpp
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
pair_lj_cut_coul_cut.h
…
pair_lj_cut_coul_debye.cpp
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
pair_lj_cut_coul_debye.h
…
pair_lj_cut_coul_dsf.cpp
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
pair_lj_cut_coul_dsf.h
…
pair_lj_cut_coul_wolf.cpp
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
pair_lj_cut_coul_wolf.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
pair_lj_cut.cpp
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
pair_lj_cut.h
…
pair_lj_expand.cpp
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
pair_lj_expand.h
…
pair_lj_gromacs_coul_gromacs.cpp
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
pair_lj_gromacs_coul_gromacs.h
…
pair_lj_gromacs.cpp
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
pair_lj_gromacs.h
…
pair_lj_smooth_linear.cpp
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
pair_lj_smooth_linear.h
rename single2nd => single_hessian
2019-07-01 20:44:03 -04:00
pair_lj_smooth.cpp
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
pair_lj_smooth.h
…
pair_mie_cut.cpp
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
pair_mie_cut.h
…
pair_morse.cpp
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
pair_morse.h
remove trailing whitespace
2018-03-16 12:37:27 -04:00
pair_soft.cpp
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
pair_soft.h
…
pair_table.cpp
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
pair_table.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
pair_ufm.cpp
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
pair_ufm.h
whitespace cleanup
2018-03-15 21:57:45 -04:00
pair_yukawa.cpp
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
pair_yukawa.h
…
pair_zbl.cpp
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
pair_zbl.h
…
pair_zero.cpp
Merge branch 'master' into fix-compiler-warnings
2019-10-25 14:07:50 -04:00
pair_zero.h
add support for single() and r-RESPA to pair style zero
2019-10-15 17:22:27 -04:00
pair.cpp
need to make certain, that cvflag_atom is always initialized
2019-11-19 16:36:09 -05:00
pair.h
refactor fix for detecting intel pair styles in hybrid pair styles
2020-01-07 15:09:50 -05:00
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
procmap.cpp
Merge branch 'master' into improve-include-consistency
2019-07-19 17:57:58 -04:00
procmap.h
…
Purge.list
add support for creating packages_*.h files in conventional make
2019-04-07 20:52:15 -04:00
random_mars.cpp
fix whitespace issues
2020-01-13 22:47:06 -05:00
random_mars.h
strip CR characters from source files
2019-09-24 12:08:16 -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
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
read_data.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
read_dump.cpp
may only close files on MPI ranks that have a file reader instance
2019-12-16 07:22:41 -05:00
read_dump.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_restart.cpp
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
read_restart.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
reader_native.cpp
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
reader_native.h
Added the boxinfo argument
2019-07-08 17:25:23 -06:00
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
reader.cpp
Merge branch 'master' into improve-include-consistency
2019-07-09 14:50:00 -04:00
reader.h
Added the boxinfo argument
2019-07-08 17:25:23 -06:00
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
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -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
…
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
replicate.cpp
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
replicate.h
…
rerun.cpp
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
rerun.h
…
reset_ids.cpp
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
reset_ids.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
respa.cpp
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
respa.h
default arguments on polymorph/pure methods can lead to unexpected overloading in derived classes
2018-02-22 07:53:58 -05:00
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
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
set.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
special.cpp
starting to work on includes in USER-OMP
2019-07-11 22:12:01 -04:00
special.h
remove trailing whitespace
2019-03-26 11:17:21 -04:00
suffix.h
convert static const ints to an enumerator
2020-01-10 15:30:26 -05:00
thermo.cpp
Merge branch 'master' into improve-include-consistency
2019-07-09 14:50:00 -04:00
thermo.h
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
timer.cpp
minor tweaks to already processed files
2019-07-08 16:22:55 -04:00
timer.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
universe.cpp
Merge branch 'master' into improve-include-consistency
2019-07-19 17:57:58 -04:00
universe.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
update.cpp
remove unused variables and reduce unused parameter warnings
2019-10-14 16:42:21 +02:00
update.h
Add Kokkos version of minimize
2019-08-28 09:41:15 -06:00
utils.cpp
refactor sfgets() and sfread() to both allow NULL filenames and guess from /proc if needed and possible
2019-10-18 17:55:28 +02:00
utils.h
refactor sfgets() and sfread() to both allow NULL filenames and guess from /proc if needed and possible
2019-10-18 17:55:28 +02:00
variable.cpp
better error messages on accessing invalid IDs in variable expressions
2019-08-05 23:17:38 -04:00
variable.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
velocity.cpp
one more chunk of files in src folder to be cleaned up
2019-07-05 14:43:20 -04:00
velocity.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
verlet.cpp
one more chunk of files in src folder to be cleaned up
2019-07-05 14:43:20 -04:00
verlet.h
default arguments on polymorph/pure methods can lead to unexpected overloading in derived classes
2018-02-22 07:53:58 -05:00
version.h
step version string for next patch release
2020-01-08 14:31:08 -05:00
write_coeff.cpp
one more chunk of files in src folder to be cleaned up
2019-07-05 14:43:20 -04:00
write_coeff.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
write_data.cpp
one more chunk of files in src folder to be cleaned up
2019-07-05 14:43:20 -04:00
write_data.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
write_dump.cpp
one more chunk of files in src folder to be cleaned up
2019-07-05 14:43:20 -04:00
write_dump.h
update manual and headers for updated error message
2019-04-08 07:16:22 -04:00
write_restart.cpp
minor tweaks to already processed files
2019-07-08 16:22:55 -04:00
write_restart.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00