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a0d74ca2ae7dcfdc75c1eec58c43607a4b203573
lammps/src
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Michael Brown a0d74ca2ae Bug fix for gay-berne potential when mu != 1.0.
2019-10-27 22:31:00 -07:00
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ASPHERE
Bug fix for gay-berne potential when mu != 1.0.
2019-10-27 22:31:00 -07:00
BODY
remove dead code
2019-10-19 11:44:56 -04:00
CLASS2
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
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
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DEPEND
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DIPOLE
Merge branch 'master' into fix-compiler-warnings
2019-10-25 14:07:50 -04:00
GPU
print warning when GPU pair style increases the communication cutoff
2019-10-26 05:15:58 -04:00
GRANULAR
Merge branch 'master' into fix-compiler-warnings
2019-10-25 14:07:50 -04:00
KIM
Set KIM pointer appropriately for Energy
2019-10-15 15:38:19 -05:00
KOKKOS
Fixed vfull tally bug in KOKKOS
2019-10-14 19:28:20 -07:00
KSPACE
whitespace cleanup
2019-10-28 09:08:33 -04:00
LATTE
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MAKE
Adding -std=c++11 specifier to Intel Makefiles
2019-10-18 03:22:41 -07:00
MANYBODY
Merge branch 'master' into fix-compiler-warnings
2019-10-25 14:07:50 -04:00
MC
mass replace calls to fread() with utils::sfread()
2019-10-19 09:25:49 -04:00
MESSAGE
make use of utils::sfgets() in a few more places
2019-10-19 13:26:55 -04:00
MISC
mass replace calls to fread() with utils::sfread()
2019-10-19 09:25:49 -04:00
MOLECULE
mass replace calls to fread() with utils::sfread()
2019-10-19 09:25:49 -04:00
MPIIO
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MSCG
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OPT
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PERI
Merge branch 'master' into fix-compiler-warnings
2019-10-25 14:07:50 -04:00
POEMS
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PYTHON
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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
allow regexp matches for Modify::find_fix_by_style() and consolidate usage of searching for fixes
2019-10-18 06:59:27 -04:00
SHOCK
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SNAP
remove some dead code and reduce compiler warnings in SNAP package
2019-10-18 16:05:39 +02:00
SPIN
Merge branch 'master' into fix-compiler-warnings
2019-10-25 14:07:50 -04:00
SRD
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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
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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 branch 'master' into fix-compiler-warnings
2019-10-25 14:07:50 -04:00
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
mass replace calls to fread() with utils::sfread()
2019-10-19 09:25:49 -04:00
USER-H5MD
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USER-INTEL
Bug fix for gay-berne potential when mu != 1.0.
2019-10-27 22:31:00 -07:00
USER-LB
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USER-MANIFOLD
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USER-MEAMC
move inline functions to the only place they are used. no need to use size_t for indices that are small
2019-07-30 14:21:53 -04:00
USER-MESO
mass replace calls to fread() with utils::sfread()
2019-10-19 09:25:49 -04:00
USER-MGPT
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USER-MISC
Merge branch 'master' into fix-compiler-warnings
2019-10-25 14:07:50 -04:00
USER-MOFFF
mass replace calls to fread() with utils::sfread()
2019-10-19 09:25:49 -04:00
USER-MOLFILE
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USER-NETCDF
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USER-OMP
make use of utils::sfgets() in a few more places
2019-10-19 13:26:55 -04:00
USER-PHONON
multiple changes to integrate into LAMMPS more smoothly
2019-09-23 12:11:34 -04:00
USER-PLUMED
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USER-PTM
make use of utils::sfgets() in a few more places
2019-10-19 13:26:55 -04:00
USER-QMMM
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USER-QTB
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USER-QUIP
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USER-REAXC
allow regexp matches for Modify::find_fix_by_style() and consolidate usage of searching for fixes
2019-10-18 06:59:27 -04:00
USER-SCAFACOS
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USER-SDPD
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USER-SMD
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USER-SMTBQ
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USER-SPH
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USER-TALLY
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USER-UEF
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USER-VTK
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USER-YAFF
mass replace calls to fread() with utils::sfread()
2019-10-19 09:25:49 -04:00
VORONOI
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.gitignore
Commit JT 082219
2019-08-22 10:48:58 -06:00
accelerator_kokkos.h
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accelerator_omp.h
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angle_deprecated.cpp
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angle_deprecated.h
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angle_hybrid.cpp
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
angle_hybrid.h
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angle_zero.cpp
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
angle_zero.h
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angle.cpp
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angle.h
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atom_map.cpp
fix segfault in atom map hash when using "clear".
2019-10-17 09:29:21 -04:00
atom_map.h
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atom_masks.h
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atom_vec_atomic.cpp
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atom_vec_atomic.h
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atom_vec_body.cpp
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atom_vec_body.h
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atom_vec_charge.cpp
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atom_vec_charge.h
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atom_vec_ellipsoid.cpp
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atom_vec_ellipsoid.h
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atom_vec_hybrid.cpp
Merge pull request #1556 from lammps/bug-maxexchange
2019-07-30 17:09:18 -04:00
atom_vec_hybrid.h
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atom_vec_line.cpp
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atom_vec_line.h
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atom_vec_sphere.cpp
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atom_vec_sphere.h
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atom_vec_tri.cpp
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atom_vec_tri.h
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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
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balance.cpp
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balance.h
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body.cpp
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body.h
Merge pull request #1556 from lammps/bug-maxexchange
2019-07-30 17:09:18 -04:00
bond_deprecated.cpp
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bond_deprecated.h
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bond_hybrid.cpp
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
bond_hybrid.h
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bond_zero.cpp
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
bond_zero.h
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bond.cpp
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bond.h
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change_box.cpp
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change_box.h
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citeme.cpp
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citeme.h
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comm_brick.cpp
Merge pull request #1556 from lammps/bug-maxexchange
2019-07-30 17:09:18 -04:00
comm_brick.h
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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
Merge pull request #1556 from lammps/bug-maxexchange
2019-07-30 17:09:18 -04:00
comm.h
Merge pull request #1556 from lammps/bug-maxexchange
2019-07-30 17:09:18 -04:00
compute_adf.cpp
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compute_adf.h
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compute_aggregate_atom.cpp
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compute_aggregate_atom.h
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compute_angle_local.cpp
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compute_angle_local.h
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compute_angle.cpp
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compute_angle.h
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compute_angmom_chunk.cpp
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compute_angmom_chunk.h
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compute_bond_local.cpp
Added a missing break statement in fz component
2019-09-11 11:59:59 +01:00
compute_bond_local.h
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compute_bond.cpp
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compute_bond.h
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compute_centro_atom.cpp
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compute_centro_atom.h
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compute_chunk_atom.cpp
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compute_chunk_atom.h
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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
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compute_cluster_atom.cpp
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compute_cluster_atom.h
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compute_cna_atom.cpp
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compute_cna_atom.h
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compute_com_chunk.cpp
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compute_com_chunk.h
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compute_com.cpp
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compute_com.h
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compute_contact_atom.cpp
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compute_contact_atom.h
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compute_coord_atom.cpp
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compute_coord_atom.h
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compute_deprecated.cpp
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compute_deprecated.h
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compute_dihedral_local.cpp
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compute_dihedral_local.h
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compute_dihedral.cpp
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compute_dihedral.h
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compute_dipole_chunk.cpp
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compute_dipole_chunk.h
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compute_displace_atom.cpp
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compute_displace_atom.h
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compute_erotate_sphere_atom.cpp
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compute_erotate_sphere_atom.h
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compute_erotate_sphere.cpp
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compute_erotate_sphere.h
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compute_fragment_atom.cpp
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compute_fragment_atom.h
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compute_global_atom.cpp
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compute_global_atom.h
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compute_group_group.cpp
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compute_group_group.h
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compute_gyration_chunk.cpp
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compute_gyration_chunk.h
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compute_gyration.cpp
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compute_gyration.h
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compute_heat_flux.cpp
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compute_heat_flux.h
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compute_hexorder_atom.cpp
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compute_hexorder_atom.h
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compute_improper_local.cpp
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compute_improper_local.h
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compute_improper.cpp
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compute_improper.h
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compute_inertia_chunk.cpp
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compute_inertia_chunk.h
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compute_ke_atom.cpp
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compute_ke_atom.h
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compute_ke.cpp
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compute_ke.h
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compute_msd_chunk.cpp
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compute_msd_chunk.h
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compute_msd.cpp
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compute_msd.h
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compute_omega_chunk.cpp
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compute_omega_chunk.h
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compute_orientorder_atom.cpp
Modified documentation
2019-08-26 14:28:09 -06:00
compute_orientorder_atom.h
Added Wlhat
2019-08-25 12:06:25 -06:00
compute_pair_local.cpp
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compute_pair_local.h
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compute_pair.cpp
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compute_pair.h
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compute_pe_atom.cpp
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compute_pe_atom.h
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compute_pe.cpp
Compute pe doesn't touch atom data
2019-09-09 12:29:46 -06:00
compute_pe.h
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compute_pressure.cpp
Merge pull request #1511 from jdevemy/master
2019-07-29 22:15:20 -04:00
compute_pressure.h
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compute_property_atom.cpp
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compute_property_atom.h
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compute_property_chunk.cpp
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compute_property_chunk.h
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compute_property_local.cpp
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compute_property_local.h
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compute_rdf.cpp
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compute_rdf.h
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compute_reduce_chunk.cpp
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compute_reduce_chunk.h
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compute_reduce_region.cpp
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compute_reduce_region.h
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compute_reduce.cpp
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compute_reduce.h
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compute_slice.cpp
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compute_slice.h
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compute_stress_atom.cpp
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compute_stress_atom.h
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compute_temp_chunk.cpp
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compute_temp_chunk.h
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compute_temp_com.cpp
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compute_temp_com.h
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compute_temp_deform.cpp
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compute_temp_deform.h
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compute_temp_partial.cpp
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compute_temp_partial.h
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compute_temp_profile.cpp
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compute_temp_profile.h
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compute_temp_ramp.cpp
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compute_temp_ramp.h
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compute_temp_region.cpp
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compute_temp_region.h
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compute_temp_sphere.cpp
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compute_temp_sphere.h
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compute_temp.cpp
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compute_temp.h
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compute_torque_chunk.cpp
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compute_torque_chunk.h
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compute_vacf.cpp
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compute_vacf.h
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compute_vcm_chunk.cpp
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compute_vcm_chunk.h
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compute.cpp
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compute.h
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create_atoms.cpp
Merge pull request #1512 from mkanski/rotate_molecules
2019-07-30 10:53:37 -04:00
create_atoms.h
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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
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create_box.h
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delete_atoms.cpp
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delete_atoms.h
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delete_bonds.cpp
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delete_bonds.h
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Depend.sh
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deprecated.cpp
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deprecated.h
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dihedral_deprecated.cpp
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dihedral_deprecated.h
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dihedral_hybrid.cpp
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
dihedral_hybrid.h
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dihedral_zero.cpp
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dihedral_zero.h
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dihedral.cpp
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dihedral.h
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displace_atoms.cpp
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displace_atoms.h
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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
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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
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dump_cfg.cpp
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dump_cfg.h
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dump_custom.cpp
add support for adding an ITEM: TIME output to some dump files
2019-09-30 11:03:22 -04:00
dump_custom.h
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dump_dcd.cpp
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dump_dcd.h
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dump_deprecated.cpp
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dump_deprecated.h
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dump_image.cpp
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dump_image.h
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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
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dump_movie.h
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dump_xyz.cpp
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dump_xyz.h
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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
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exceptions.h
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finish.cpp
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finish.h
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fix_adapt.cpp
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fix_adapt.h
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fix_addforce.cpp
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fix_addforce.h
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fix_ave_atom.cpp
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fix_ave_atom.h
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fix_ave_chunk.cpp
check status of ftruncate() in ave/* fixes
2019-10-19 10:49:05 -04:00
fix_ave_chunk.h
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fix_ave_correlate.cpp
check status of ftruncate() in ave/* fixes
2019-10-19 10:49:05 -04:00
fix_ave_correlate.h
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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
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fix_ave_histo.cpp
check status of ftruncate() in ave/* fixes
2019-10-19 10:49:05 -04:00
fix_ave_histo.h
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fix_ave_time.cpp
missed one unchecked call to ftruncate()
2019-10-19 16:36:13 -04:00
fix_ave_time.h
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fix_aveforce.cpp
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fix_aveforce.h
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fix_balance.cpp
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fix_balance.h
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fix_box_relax.cpp
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fix_box_relax.h
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fix_controller.cpp
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fix_controller.h
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fix_deform.cpp
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fix_deform.h
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fix_deprecated.cpp
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fix_deprecated.h
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fix_drag.cpp
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fix_drag.h
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fix_dt_reset.cpp
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fix_dt_reset.h
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fix_enforce2d.cpp
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fix_enforce2d.h
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fix_external.cpp
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fix_external.h
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fix_gravity.cpp
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fix_gravity.h
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fix_group.cpp
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fix_group.h
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fix_halt.cpp
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fix_halt.h
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fix_heat.cpp
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fix_heat.h
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fix_indent.cpp
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fix_indent.h
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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
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fix_lineforce.h
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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
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fix_momentum.h
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fix_move.cpp
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fix_move.h
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fix_neigh_history.cpp
Merge pull request #1556 from lammps/bug-maxexchange
2019-07-30 17:09:18 -04:00
fix_neigh_history.h
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fix_nh_sphere.cpp
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fix_nh_sphere.h
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fix_nh.cpp
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fix_nh.h
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fix_nph_sphere.cpp
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fix_nph_sphere.h
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fix_nph.cpp
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fix_nph.h
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fix_npt_sphere.cpp
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fix_npt_sphere.h
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fix_npt.cpp
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fix_npt.h
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fix_nve_limit.cpp
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fix_nve_limit.h
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fix_nve_noforce.cpp
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fix_nve_noforce.h
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fix_nve_sphere.cpp
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fix_nve_sphere.h
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fix_nve.cpp
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fix_nve.h
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fix_nvt_sllod.cpp
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fix_nvt_sllod.h
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fix_nvt_sphere.cpp
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fix_nvt_sphere.h
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fix_nvt.cpp
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fix_nvt.h
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fix_planeforce.cpp
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fix_planeforce.h
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fix_press_berendsen.cpp
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fix_press_berendsen.h
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fix_print.cpp
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fix_print.h
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fix_property_atom.cpp
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fix_property_atom.h
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fix_read_restart.cpp
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fix_read_restart.h
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fix_recenter.cpp
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fix_recenter.h
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fix_respa.cpp
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fix_respa.h
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fix_restrain.cpp
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fix_restrain.h
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fix_setforce.cpp
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fix_setforce.h
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fix_spring_chunk.cpp
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fix_spring_chunk.h
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fix_spring_rg.cpp
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fix_spring_rg.h
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fix_spring_self.cpp
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fix_spring_self.h
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fix_spring.cpp
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fix_spring.h
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fix_store_force.cpp
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fix_store_force.h
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fix_store_state.cpp
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fix_store_state.h
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fix_store.cpp
Merge pull request #1556 from lammps/bug-maxexchange
2019-07-30 17:09:18 -04:00
fix_store.h
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fix_temp_berendsen.cpp
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fix_temp_berendsen.h
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fix_temp_csld.cpp
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fix_temp_csld.h
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fix_temp_csvr.cpp
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fix_temp_csvr.h
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fix_temp_rescale.cpp
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fix_temp_rescale.h
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fix_tmd.cpp
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fix_tmd.h
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fix_vector.cpp
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fix_vector.h
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fix_viscous.cpp
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fix_viscous.h
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fix_wall_harmonic.cpp
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fix_wall_harmonic.h
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fix_wall_lj93.cpp
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fix_wall_lj93.h
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fix_wall_lj126.cpp
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fix_wall_lj126.h
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fix_wall_lj1043.cpp
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fix_wall_lj1043.h
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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
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fix_wall_reflect.h
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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
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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
avoid compilation failure without installed packages
2019-10-14 07:56:37 -04:00
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
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hashlittle.cpp
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hashlittle.h
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image.cpp
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image.h
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imbalance_group.cpp
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imbalance_group.h
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imbalance_neigh.cpp
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imbalance_neigh.h
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imbalance_store.cpp
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imbalance_store.h
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imbalance_time.cpp
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imbalance_time.h
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imbalance_var.cpp
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imbalance_var.h
…
imbalance.cpp
…
imbalance.h
…
improper_deprecated.cpp
…
improper_deprecated.h
…
improper_hybrid.cpp
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
improper_hybrid.h
…
improper_zero.cpp
…
improper_zero.h
…
improper.cpp
…
improper.h
…
info.cpp
print C++ standard in use message with help page and "info config" command
2019-10-03 17:21:20 +02:00
info.h
print C++ standard in use message with help page and "info config" command
2019-10-03 17:21:20 +02:00
input.cpp
Add Kokkos version of minimize
2019-08-28 09:41:15 -06:00
input.h
…
Install.sh
…
integrate.cpp
…
integrate.h
…
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
…
kspace_deprecated.h
…
kspace.cpp
…
kspace.h
evil tab removal
2019-09-17 08:37:32 -04:00
lammps.cpp
print C++ standard in use message with help page and "info config" command
2019-10-03 17:21:20 +02:00
lammps.h
…
lattice.cpp
…
lattice.h
…
library.cpp
Increase string buffer size to 128
2019-08-20 16:55:36 -06:00
library.h
we need int64_t for both LAMMPS_BIGBIG and LAMMPS_SMALLBIG
2019-10-17 08:15:58 -04:00
lmppython.cpp
…
lmppython.h
…
lmptype.h
implement test for C++11 and document it
2019-09-18 15:50:26 -04:00
lmpwindows.h
…
main.cpp
correct compilation error with exceptions enabled in main.cpp
2019-08-01 08:14:27 -04:00
Make.sh
…
Makefile
…
Makefile.list
…
Makefile.package.empty
…
Makefile.package.settings.empty
…
math_complex.h
…
math_const.h
…
math_extra.cpp
…
math_extra.h
…
math_special.cpp
…
math_special.h
…
math_vector.h
…
memory.cpp
add missing include for compiling with intel compilers without TBB
2019-09-13 09:47:02 -04:00
memory.h
…
mergesort.h
…
min_cg.cpp
Commit JT 092419
2019-09-24 13:58:56 -06:00
min_cg.h
…
min_fire.cpp
use fdotf consistently and not fdotfloc.
2019-10-25 15:24:17 -04:00
min_fire.h
…
min_hftn.cpp
Commit JT 092319
2019-09-23 11:12:31 -06:00
min_hftn.h
…
min_linesearch.cpp
…
min_linesearch.h
…
min_quickmin.cpp
fix typos
2019-10-25 15:32:12 -04:00
min_quickmin.h
…
min_sd.cpp
use fdotf consistently and not fdotfloc.
2019-10-25 15:24:17 -04:00
min_sd.h
…
min.cpp
try to fix code processing norms for minimizers that looked incorrect
2019-10-14 16:40:24 +02:00
min.h
Commit JT 092419
2019-09-24 13:58:56 -06:00
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
…
molecule.cpp
…
molecule.h
…
mpiio.h
…
my_page.h
…
my_pool_chunk.h
…
nbin_standard.cpp
…
nbin_standard.h
…
nbin.cpp
…
nbin.h
…
neigh_list.cpp
…
neigh_list.h
…
neigh_request.cpp
…
neigh_request.h
…
neighbor.cpp
Fixed error in neighbor distance check for box dimensions
2019-10-01 11:40:21 -06:00
neighbor.h
…
npair_copy.cpp
…
npair_copy.h
…
npair_full_bin_atomonly.cpp
…
npair_full_bin_atomonly.h
…
npair_full_bin_ghost.cpp
…
npair_full_bin_ghost.h
…
npair_full_bin.cpp
…
npair_full_bin.h
…
npair_full_multi.cpp
…
npair_full_multi.h
…
npair_full_nsq_ghost.cpp
…
npair_full_nsq_ghost.h
…
npair_full_nsq.cpp
…
npair_full_nsq.h
…
npair_half_bin_atomonly_newton.cpp
…
npair_half_bin_atomonly_newton.h
…
npair_half_bin_newtoff_ghost.cpp
…
npair_half_bin_newtoff_ghost.h
…
npair_half_bin_newtoff.cpp
…
npair_half_bin_newtoff.h
…
npair_half_bin_newton_tri.cpp
…
npair_half_bin_newton_tri.h
…
npair_half_bin_newton.cpp
…
npair_half_bin_newton.h
…
npair_half_multi_newtoff.cpp
…
npair_half_multi_newtoff.h
…
npair_half_multi_newton_tri.cpp
…
npair_half_multi_newton_tri.h
…
npair_half_multi_newton.cpp
…
npair_half_multi_newton.h
…
npair_half_nsq_newtoff_ghost.cpp
…
npair_half_nsq_newtoff_ghost.h
…
npair_half_nsq_newtoff.cpp
…
npair_half_nsq_newtoff.h
…
npair_half_nsq_newton.cpp
…
npair_half_nsq_newton.h
…
npair_half_respa_bin_newtoff.cpp
…
npair_half_respa_bin_newtoff.h
…
npair_half_respa_bin_newton_tri.cpp
…
npair_half_respa_bin_newton_tri.h
…
npair_half_respa_bin_newton.cpp
…
npair_half_respa_bin_newton.h
…
npair_half_respa_nsq_newtoff.cpp
…
npair_half_respa_nsq_newtoff.h
…
npair_half_respa_nsq_newton.cpp
…
npair_half_respa_nsq_newton.h
…
npair_half_size_bin_newtoff.cpp
…
npair_half_size_bin_newtoff.h
…
npair_half_size_bin_newton_tri.cpp
…
npair_half_size_bin_newton_tri.h
…
npair_half_size_bin_newton.cpp
…
npair_half_size_bin_newton.h
…
npair_half_size_nsq_newtoff.cpp
…
npair_half_size_nsq_newtoff.h
…
npair_half_size_nsq_newton.cpp
…
npair_half_size_nsq_newton.h
…
npair_halffull_newtoff.cpp
…
npair_halffull_newtoff.h
…
npair_halffull_newton.cpp
…
npair_halffull_newton.h
…
npair_skip_respa.cpp
…
npair_skip_respa.h
…
npair_skip_size_off2on_oneside.cpp
…
npair_skip_size_off2on_oneside.h
…
npair_skip_size_off2on.cpp
…
npair_skip_size_off2on.h
…
npair_skip_size.cpp
…
npair_skip_size.h
…
npair_skip.cpp
…
npair_skip.h
…
npair.cpp
…
npair.h
…
nstencil_full_bin_2d.cpp
…
nstencil_full_bin_2d.h
…
nstencil_full_bin_3d.cpp
…
nstencil_full_bin_3d.h
…
nstencil_full_ghost_bin_2d.cpp
…
nstencil_full_ghost_bin_2d.h
…
nstencil_full_ghost_bin_3d.cpp
…
nstencil_full_ghost_bin_3d.h
…
nstencil_full_multi_2d.cpp
…
nstencil_full_multi_2d.h
…
nstencil_full_multi_3d.cpp
…
nstencil_full_multi_3d.h
…
nstencil_half_bin_2d_newtoff.cpp
…
nstencil_half_bin_2d_newtoff.h
…
nstencil_half_bin_2d_newton_tri.cpp
…
nstencil_half_bin_2d_newton_tri.h
…
nstencil_half_bin_2d_newton.cpp
…
nstencil_half_bin_2d_newton.h
…
nstencil_half_bin_3d_newtoff.cpp
…
nstencil_half_bin_3d_newtoff.h
…
nstencil_half_bin_3d_newton_tri.cpp
…
nstencil_half_bin_3d_newton_tri.h
…
nstencil_half_bin_3d_newton.cpp
…
nstencil_half_bin_3d_newton.h
…
nstencil_half_ghost_bin_2d_newtoff.cpp
…
nstencil_half_ghost_bin_2d_newtoff.h
…
nstencil_half_ghost_bin_3d_newtoff.cpp
…
nstencil_half_ghost_bin_3d_newtoff.h
…
nstencil_half_multi_2d_newtoff.cpp
…
nstencil_half_multi_2d_newtoff.h
…
nstencil_half_multi_2d_newton_tri.cpp
…
nstencil_half_multi_2d_newton_tri.h
…
nstencil_half_multi_2d_newton.cpp
…
nstencil_half_multi_2d_newton.h
…
nstencil_half_multi_3d_newtoff.cpp
…
nstencil_half_multi_3d_newtoff.h
…
nstencil_half_multi_3d_newton_tri.cpp
…
nstencil_half_multi_3d_newton_tri.h
…
nstencil_half_multi_3d_newton.cpp
…
nstencil_half_multi_3d_newton.h
…
nstencil.cpp
…
nstencil.h
…
ntopo_angle_all.cpp
…
ntopo_angle_all.h
…
ntopo_angle_partial.cpp
…
ntopo_angle_partial.h
…
ntopo_angle_template.cpp
…
ntopo_angle_template.h
…
ntopo_bond_all.cpp
…
ntopo_bond_all.h
…
ntopo_bond_partial.cpp
…
ntopo_bond_partial.h
…
ntopo_bond_template.cpp
…
ntopo_bond_template.h
…
ntopo_dihedral_all.cpp
…
ntopo_dihedral_all.h
…
ntopo_dihedral_partial.cpp
…
ntopo_dihedral_partial.h
…
ntopo_dihedral_template.cpp
…
ntopo_dihedral_template.h
…
ntopo_improper_all.cpp
…
ntopo_improper_all.h
…
ntopo_improper_partial.cpp
…
ntopo_improper_partial.h
…
ntopo_improper_template.cpp
…
ntopo_improper_template.h
…
ntopo.cpp
…
ntopo.h
…
output.cpp
…
output.h
…
pack.h
…
Package.sh
…
pair_beck.cpp
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
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
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
pair_buck_coul_cut.h
…
pair_buck.cpp
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
pair_buck.h
…
pair_coul_cut.cpp
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
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
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
pair_coul_dsf.h
…
pair_coul_streitz.cpp
…
pair_coul_streitz.h
…
pair_coul_wolf.cpp
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
pair_coul_wolf.h
…
pair_deprecated.cpp
…
pair_deprecated.h
…
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
…
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
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
pair_hybrid.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
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
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
pair_lj_cubic.h
…
pair_lj_cut_coul_cut.cpp
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
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
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
pair_lj_cut_coul_dsf.h
…
pair_lj_cut_coul_wolf.cpp
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
pair_lj_cut_coul_wolf.h
…
pair_lj_cut.cpp
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
pair_lj_cut.h
…
pair_lj_expand.cpp
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
pair_lj_expand.h
…
pair_lj_gromacs_coul_gromacs.cpp
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
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
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
pair_lj_smooth_linear.h
…
pair_lj_smooth.cpp
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
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
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
pair_morse.h
…
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
…
pair_ufm.cpp
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
pair_ufm.h
…
pair_yukawa.cpp
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
pair_yukawa.h
…
pair_zbl.cpp
…
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
Merge branch 'master' into master
2019-08-19 15:55:39 -06:00
pair.h
Merge branch 'master' into master
2019-08-19 15:55:39 -06:00
pointers.h
…
procmap.cpp
…
procmap.h
…
Purge.list
…
random_mars.cpp
…
random_mars.h
…
random_park.cpp
…
random_park.h
…
rcb.cpp
…
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
…
read_data.h
…
read_dump.cpp
…
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
…
reader_native.cpp
make native dump reader compatible with dump files containing ITEM: UNITS
2019-09-12 15:26:02 -04:00
reader_native.h
…
reader_xyz.cpp
…
reader_xyz.h
…
reader.cpp
…
reader.h
…
region_block.cpp
…
region_block.h
…
region_cone.cpp
…
region_cone.h
…
region_cylinder.cpp
…
region_cylinder.h
…
region_deprecated.cpp
…
region_deprecated.h
…
region_intersect.cpp
…
region_intersect.h
…
region_plane.cpp
…
region_plane.h
…
region_prism.cpp
…
region_prism.h
…
region_sphere.cpp
…
region_sphere.h
…
region_union.cpp
…
region_union.h
…
region.cpp
…
region.h
…
replicate.cpp
…
replicate.h
…
rerun.cpp
…
rerun.h
…
reset_ids.cpp
…
reset_ids.h
…
respa.cpp
…
respa.h
…
run.cpp
…
run.h
…
set.cpp
…
set.h
…
special.cpp
…
special.h
…
suffix.h
…
thermo.cpp
…
thermo.h
…
timer.cpp
…
timer.h
…
universe.cpp
…
universe.h
…
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
…
velocity.cpp
…
velocity.h
…
verlet.cpp
…
verlet.h
…
version.h
step version for next patch release
2019-09-19 11:54:24 -04:00
write_coeff.cpp
…
write_coeff.h
…
write_data.cpp
…
write_data.h
…
write_dump.cpp
…
write_dump.h
…
write_restart.cpp
…
write_restart.h
…