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lammps/src
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Axel Kohlmeyer db4cb2cb4f Merge pull request #2097 from jibril-b-coulibaly/patch-1 
Correct ghost atoms bug in fix adapt
2020-06-24 20:31:58 -04:00
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ASPHERE
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BODY
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CLASS2
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COLLOID
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COMPRESS
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CORESHELL
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DEPEND
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DIPOLE
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fmt
{fmt}: don't use [[gnu::fallthrough]] on intel compilers
2020-06-10 13:37:30 -04:00
GPU
Fix whitespace
2020-06-16 07:20:09 -04:00
GRANULAR
Don't store atom tag, just if there is a contact
2020-06-11 11:35:27 -04:00
KIM
refactor KIM package code for using {fmt} and std::string
2020-06-11 13:25:41 -04:00
KOKKOS
Merge pull request #2172 from weinbe2/fea-snap-yi-aosoa
2020-06-22 13:54:06 -04:00
KSPACE
implement alternate version of MSM leak fix
2020-06-22 19:28:24 -04:00
LATTE
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MAKE
remove changes to upstream
2020-06-08 09:28:22 -04:00
MANYBODY
simplify memory management and plug leaks in pair style bop
2020-06-18 17:12:51 -04:00
MC
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MESSAGE
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MISC
updates "add eco df"
2020-06-05 14:57:59 +02:00
MLIAP
Use utils::logmesg() and fmt::format()
2020-06-23 08:32:17 -04:00
MOLECULE
use {fmt}
2020-06-19 15:37:53 -04:00
MPIIO
add workaround for compilation error with MPIIO on windows due to old ROMIO API
2020-06-05 11:03:17 -04:00
MSCG
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OPT
Fix whitespace
2020-06-16 07:20:09 -04:00
PERI
…
POEMS
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PYTHON
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QEQ
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REPLICA
comment out debug options and make some tallies bigints
2020-06-19 10:35:42 -06:00
RIGID
remove trailing whitespace
2020-06-11 19:04:15 -04:00
SHOCK
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SNAP
Minor tweaks
2020-06-13 17:57:08 -06:00
SPIN
Fix whitespace
2020-06-16 07:20:09 -04:00
SRD
…
STUBS
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USER-ADIOS
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-ATC
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USER-AWPMD
get rid of tabs and trailing whitespace
2020-06-15 17:37:45 -04:00
USER-BOCS
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-CGDNA
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-CGSDK
get rid of tabs and trailing whitespace
2020-06-15 17:37:45 -04:00
USER-COLVARS
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USER-DIFFRACTION
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-DPD
remove .c_str() and simplify output in several places
2020-06-03 16:37:30 -04:00
USER-DRUDE
get rid of tabs and trailing whitespace
2020-06-15 17:37:45 -04:00
USER-EFF
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-FEP
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-H5MD
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USER-INTEL
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-LB
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-MANIFOLD
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USER-MEAMC
improve MEAM file detection in pair_coeff command, get rid of ERRFMT()
2020-06-15 08:18:11 -04:00
USER-MESODPD
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USER-MESONT
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-MGPT
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-MISC
prevent memory leaks in pair style tersoff/table
2020-06-18 16:13:02 -04:00
USER-MOFFF
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-MOLFILE
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USER-NETCDF
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USER-OMP
get rid of tabs and trailing whitespace
2020-06-15 17:37:45 -04:00
USER-PHONON
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USER-PLUMED
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-PTM
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USER-QMMM
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USER-QTB
get rid of tabs and trailing whitespace
2020-06-15 17:37:45 -04:00
USER-QUIP
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-REACTION
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USER-REAXC
get rid of tabs and trailing whitespace
2020-06-15 17:37:45 -04:00
USER-SCAFACOS
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-SDPD
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USER-SMD
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USER-SMTBQ
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USER-SPH
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-TALLY
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-UEF
get rid of tabs and trailing whitespace
2020-06-15 17:37:45 -04:00
USER-VTK
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USER-YAFF
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VORONOI
Fix whitespace
2020-06-16 07:20:09 -04:00
.gitignore
Merge branch 'master' into feature-cnt
2020-06-12 05:53:17 -04:00
accelerator_kokkos.h
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accelerator_omp.h
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angle_deprecated.cpp
simplify deprecated styles
2020-06-03 22:14:38 -04:00
angle_deprecated.h
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angle_hybrid.cpp
ensure that local per-thread storage is completely cleared in hybrid styles.
2020-06-24 17:24:47 -04:00
angle_hybrid.h
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angle_zero.cpp
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angle_zero.h
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angle.cpp
make sure class pointers are initialized to NULL and virial accumulator.
2020-06-24 17:23:20 -04:00
angle.h
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atom_map.cpp
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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
Performance optimization of Tokenizer
2020-06-11 00:22:04 -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
must initialize ngrow in the constructor
2020-06-23 11:02:57 -04:00
atom_vec.h
need to move destruction of base per-atom properties back to atom.cpp so we don't leak memory in read_restart and don't crash with replicate
2020-06-22 23:12:11 -04:00
atom.cpp
need to move destruction of base per-atom properties back to atom.cpp so we don't leak memory in read_restart and don't crash with replicate
2020-06-22 23:12:11 -04:00
atom.h
Merge branch 'master' into feature-cnt
2020-06-12 05:53:17 -04:00
balance.cpp
Merge branch 'master' into more-fmtlib-and-string
2020-06-05 11:13:44 -04:00
balance.h
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body.cpp
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body.h
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bond_deprecated.cpp
simplify deprecated styles
2020-06-03 22:14:38 -04:00
bond_deprecated.h
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bond_hybrid.cpp
ensure that local per-thread storage is completely cleared in hybrid styles.
2020-06-24 17:24:47 -04:00
bond_hybrid.h
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bond_zero.cpp
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bond_zero.h
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bond.cpp
make sure class pointers are initialized to NULL and virial accumulator.
2020-06-24 17:23:20 -04:00
bond.h
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change_box.cpp
fix up change_box and displace_atoms lost atoms error message
2020-06-04 22:09:40 -04:00
change_box.h
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citeme.cpp
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citeme.h
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comm_brick.cpp
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comm_brick.h
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comm_tiled.cpp
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comm_tiled.h
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comm.cpp
add comments to explain why 1 item is added to rendezvous buffers.
2020-06-19 12:32:11 -04:00
comm.h
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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
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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_centroid_stress_atom.cpp
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compute_centroid_stress_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
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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
simplify deprecated styles
2020-06-03 22:14:38 -04:00
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
make sure numbers for atoms outside the compute group are zero
2020-06-23 10:24:47 -04:00
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
Merge branch 'master' of https://github.com/lammps/lammps into orientorder-components-parity
2020-06-19 14:32:00 -06:00
compute_orientorder_atom.h
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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
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compute_pe.h
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compute_pressure.cpp
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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
…
compute_temp_sphere.cpp
…
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
have a single union ubuf definition in lmptype.h and remove others
2020-06-11 18:37:31 -04:00
create_atoms.cpp
convert input degrees to internal radians for create_atoms rotate
2020-06-19 15:38:36 -04:00
create_atoms.h
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create_bonds.cpp
simplify create/delete_atoms/bonds
2020-06-03 22:36:51 -04:00
create_bonds.h
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create_box.cpp
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create_box.h
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delete_atoms.cpp
simplify create/delete_atoms/bonds
2020-06-03 22:36:51 -04:00
delete_atoms.h
…
delete_bonds.cpp
simplify create/delete_atoms/bonds
2020-06-03 22:36:51 -04:00
delete_bonds.h
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Depend.sh
Add missing Kokkos dependency
2020-06-10 10:49:41 -06:00
deprecated.cpp
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deprecated.h
…
dihedral_deprecated.cpp
simplify deprecated styles
2020-06-03 22:14:38 -04:00
dihedral_deprecated.h
…
dihedral_hybrid.cpp
…
dihedral_hybrid.h
…
dihedral_zero.cpp
…
dihedral_zero.h
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dihedral.cpp
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dihedral.h
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displace_atoms.cpp
fix typo
2020-06-04 22:17:50 -04:00
displace_atoms.h
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domain.cpp
Merge branch 'master' into more-fmtlib-and-string
2020-06-05 11:13:44 -04:00
domain.h
simplify Domain::print_box()
2020-06-03 22:52:49 -04:00
dump_atom.cpp
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dump_atom.h
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dump_cfg.cpp
…
dump_cfg.h
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dump_custom.cpp
…
dump_custom.h
…
dump_dcd.cpp
…
dump_dcd.h
…
dump_deprecated.cpp
simplify deprecated styles
2020-06-03 22:14:38 -04:00
dump_deprecated.h
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dump_image.cpp
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dump_image.h
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dump_local.cpp
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dump_local.h
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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
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dump.h
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error.cpp
add exit() to one() functions since compilers may not recognize that MPI_Abort() does not return.
2020-06-17 01:30:41 -04:00
error.h
add [[ noreturn ]] attributes to functions in the Error class that do not return
2020-06-16 18:30:04 -04:00
exceptions.h
convert Error class to accept 'const std::string &' instead of 'const char *'
2020-06-03 15:43:05 -04:00
Fetch.sh
add feature to transparently fetch external potential files when a package is installed
2020-06-10 11:25:59 -04:00
finish.cpp
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finish.h
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fix_adapt.cpp
implement mass keyword to turn off/on change in rmass when diameter is changed
2020-06-23 12:48:57 -05:00
fix_adapt.h
implement mass keyword to turn off/on change in rmass when diameter is changed
2020-06-23 12:48:57 -05:00
fix_addforce.cpp
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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
remove local buffers and snprintf() for file open error messages.
2020-06-04 13:30:44 -04:00
fix_ave_chunk.h
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fix_ave_correlate.cpp
remove local buffers and snprintf() for file open error messages.
2020-06-04 13:30:44 -04:00
fix_ave_correlate.h
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fix_ave_histo_weight.cpp
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fix_ave_histo_weight.h
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fix_ave_histo.cpp
remove local buffers and snprintf() for file open error messages.
2020-06-04 13:30:44 -04:00
fix_ave_histo.h
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fix_ave_time.cpp
remove local buffers and snprintf() for file open error messages.
2020-06-04 13:30:44 -04:00
fix_ave_time.h
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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
simplify deprecated styles
2020-06-03 22:14:38 -04:00
fix_deprecated.h
…
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_dummy.cpp
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fix_dummy.h
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fix_enforce2d.cpp
remove local buffers and snprintf() for file open error messages.
2020-06-04 13:30:44 -04:00
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
…
fix_langevin.cpp
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fix_langevin.h
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fix_lineforce.cpp
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fix_lineforce.h
…
fix_minimize.cpp
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fix_minimize.h
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fix_momentum.cpp
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fix_momentum.h
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fix_move.cpp
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fix_move.h
…
fix_neigh_history.cpp
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fix_neigh_history.h
…
fix_nh_sphere.cpp
…
fix_nh_sphere.h
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fix_nh.cpp
fix permissions
2020-06-10 11:26:08 -04:00
fix_nh.h
fix permissions
2020-06-10 11:26:08 -04:00
fix_nph_sphere.cpp
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fix_nph_sphere.h
…
fix_nph.cpp
…
fix_nph.h
…
fix_npt_sphere.cpp
…
fix_npt_sphere.h
…
fix_npt.cpp
…
fix_npt.h
…
fix_numdiff.cpp
…
fix_numdiff.h
…
fix_nve_limit.cpp
…
fix_nve_limit.h
…
fix_nve_noforce.cpp
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fix_nve_noforce.h
…
fix_nve_sphere.cpp
…
fix_nve_sphere.h
…
fix_nve.cpp
…
fix_nve.h
…
fix_nvt_sllod.cpp
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fix_nvt_sllod.h
…
fix_nvt_sphere.cpp
…
fix_nvt_sphere.h
…
fix_nvt.cpp
…
fix_nvt.h
…
fix_planeforce.cpp
…
fix_planeforce.h
…
fix_press_berendsen.cpp
…
fix_press_berendsen.h
…
fix_print.cpp
remove local buffers and snprintf() for file open error messages.
2020-06-04 13:30:44 -04:00
fix_print.h
…
fix_property_atom.cpp
Merge remote-tracking branch 'origin/master' into refactor-table-reading
2020-06-05 12:09:57 -04:00
fix_property_atom.h
…
fix_read_restart.cpp
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fix_read_restart.h
…
fix_recenter.cpp
…
fix_recenter.h
…
fix_respa.cpp
…
fix_respa.h
…
fix_restrain.cpp
update fix restrain to use {fmt} and be 64-bit atom id compatible
2020-06-03 23:43:54 -04:00
fix_restrain.h
update fix restrain to use {fmt} and be 64-bit atom id compatible
2020-06-03 23:43:54 -04:00
fix_setforce.cpp
…
fix_setforce.h
…
fix_spring_chunk.cpp
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fix_spring_chunk.h
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fix_spring_rg.cpp
…
fix_spring_rg.h
…
fix_spring_self.cpp
…
fix_spring_self.h
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fix_spring.cpp
…
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
…
fix_store.cpp
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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
…
fix_temp_csvr.cpp
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fix_temp_csvr.h
…
fix_temp_rescale.cpp
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fix_temp_rescale.h
…
fix_tmd.cpp
Merge remote-tracking branch 'origin/master' into refactor-table-reading
2020-06-05 12:09:57 -04:00
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
…
fix_wall_morse.cpp
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fix_wall_morse.h
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fix_wall_reflect.cpp
…
fix_wall_reflect.h
…
fix_wall_region.cpp
…
fix_wall_region.h
…
fix_wall.cpp
…
fix_wall.h
…
fix.cpp
remove trailing whitespace
2020-06-11 19:04:15 -04:00
fix.h
have a single union ubuf definition in lmptype.h and remove others
2020-06-11 18:37:31 -04:00
fmtlib_format.cpp
…
fmtlib_os.cpp
…
force.cpp
add units metadata check to legacy potential file reading method
2020-06-16 06:36:26 -04:00
force.h
Merge remote-tracking branch 'origin/master' into refactor-table-reading
2020-06-05 16:41:05 -04:00
group.cpp
…
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
…
imbalance_group.cpp
update load balancing output to use utils::logmesg() and {fmt}
2020-06-03 21:21:58 -04:00
imbalance_group.h
update load balancing output to use utils::logmesg() and {fmt}
2020-06-03 21:21:58 -04:00
imbalance_neigh.cpp
update load balancing output to use utils::logmesg() and {fmt}
2020-06-03 21:21:58 -04:00
imbalance_neigh.h
update load balancing output to use utils::logmesg() and {fmt}
2020-06-03 21:21:58 -04:00
imbalance_store.cpp
update load balancing output to use utils::logmesg() and {fmt}
2020-06-03 21:21:58 -04:00
imbalance_store.h
update load balancing output to use utils::logmesg() and {fmt}
2020-06-03 21:21:58 -04:00
imbalance_time.cpp
update load balancing output to use utils::logmesg() and {fmt}
2020-06-03 21:21:58 -04:00
imbalance_time.h
update load balancing output to use utils::logmesg() and {fmt}
2020-06-03 21:21:58 -04:00
imbalance_var.cpp
update load balancing output to use utils::logmesg() and {fmt}
2020-06-03 21:21:58 -04:00
imbalance_var.h
update load balancing output to use utils::logmesg() and {fmt}
2020-06-03 21:21:58 -04:00
imbalance.cpp
…
imbalance.h
update load balancing output to use utils::logmesg() and {fmt}
2020-06-03 21:21:58 -04:00
improper_deprecated.cpp
simplify deprecated styles
2020-06-03 22:14:38 -04:00
improper_deprecated.h
…
improper_hybrid.cpp
…
improper_hybrid.h
…
improper_zero.cpp
…
improper_zero.h
…
improper.cpp
…
improper.h
…
info.cpp
fixup whitespace
2020-06-04 22:37:32 -04:00
info.h
convert code in Info to use {fmt} and string
2020-06-04 15:21:57 -04:00
input.cpp
change interface to Input::write_echo() to accept const std::string
2020-06-11 10:23:44 -04:00
input.h
add infrastructure and first example for testing standalone LAMMPS input commands
2020-06-16 12:52:35 -04:00
Install.sh
…
integrate.cpp
…
integrate.h
…
irregular.cpp
…
irregular.h
…
kspace_deprecated.cpp
simplify deprecated styles
2020-06-03 22:14:38 -04:00
kspace_deprecated.h
…
kspace.cpp
…
kspace.h
…
lammps.cpp
Merge branch 'master' into more-fmtlib-and-string
2020-06-05 11:13:44 -04:00
lammps.h
…
lattice.cpp
…
lattice.h
…
library.cpp
use std::string.empty() instead of comparing to ""
2020-06-14 17:25:20 -04:00
library.h
…
lmppython.cpp
…
lmppython.h
…
lmprestart.h
…
lmptype.h
have a single union ubuf definition in lmptype.h and remove others
2020-06-11 18:37:31 -04:00
lmpwindows.h
…
main.cpp
…
Make.sh
Fix whitespace
2020-06-16 07:20:09 -04:00
Makefile
Merge remote-tracking branch 'origin/ml_chem_snap'
2020-06-21 16:07:03 -06:00
Makefile.list
…
Makefile.package.empty
…
Makefile.package.settings.empty
…
Makefile.print
…
math_complex.h
…
math_const.h
…
math_extra.cpp
Small type at the Z rotation matrix member
2020-06-14 16:02:50 +02:00
math_extra.h
…
math_special.cpp
…
math_special.h
…
math_vector.h
…
memory.cpp
get rid of local buffers and snprinf()
2020-06-04 16:41:24 -04:00
memory.h
…
mergesort.h
…
min_cg.cpp
…
min_cg.h
…
min_fire_old.cpp
…
min_fire_old.h
…
min_fire.cpp
…
min_fire.h
…
min_hftn.cpp
…
min_hftn.h
…
min_linesearch.cpp
…
min_linesearch.h
…
min_quickmin.cpp
…
min_quickmin.h
…
min_sd.cpp
…
min_sd.h
…
min.cpp
get rid of BIGINT_FORMAT and use utils::logmesg()
2020-06-05 08:19:45 -04:00
min.h
…
minimize.cpp
…
minimize.h
…
modify.cpp
Merge branch 'master' into patch-1
2020-06-24 10:09:05 -04:00
modify.h
…
molecule.cpp
Merge remote-tracking branch 'origin/master' into refactor-table-reading
2020-06-05 12:09:57 -04:00
molecule.h
…
mpiio.h
use const char * for compatibility with std::string.c_str()
2020-06-05 07:31:02 -04:00
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
…
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
remove TAGINT_FORMAT from ntopo styles
2020-06-05 08:45:18 -04:00
ntopo_angle_all.h
…
ntopo_angle_partial.cpp
remove TAGINT_FORMAT from ntopo styles
2020-06-05 08:45:18 -04:00
ntopo_angle_partial.h
…
ntopo_angle_template.cpp
remove TAGINT_FORMAT from ntopo styles
2020-06-05 08:45:18 -04:00
ntopo_angle_template.h
…
ntopo_bond_all.cpp
remove TAGINT_FORMAT from ntopo styles
2020-06-05 08:45:18 -04:00
ntopo_bond_all.h
…
ntopo_bond_partial.cpp
remove TAGINT_FORMAT from ntopo styles
2020-06-05 08:45:18 -04:00
ntopo_bond_partial.h
…
ntopo_bond_template.cpp
remove TAGINT_FORMAT from ntopo styles
2020-06-05 08:45:18 -04:00
ntopo_bond_template.h
…
ntopo_dihedral_all.cpp
remove TAGINT_FORMAT from ntopo styles
2020-06-05 08:45:18 -04:00
ntopo_dihedral_all.h
…
ntopo_dihedral_partial.cpp
remove TAGINT_FORMAT from ntopo styles
2020-06-05 08:45:18 -04:00
ntopo_dihedral_partial.h
…
ntopo_dihedral_template.cpp
remove TAGINT_FORMAT from ntopo styles
2020-06-05 08:45:18 -04:00
ntopo_dihedral_template.h
…
ntopo_improper_all.cpp
remove TAGINT_FORMAT from ntopo styles
2020-06-05 08:45:18 -04:00
ntopo_improper_all.h
…
ntopo_improper_partial.cpp
remove TAGINT_FORMAT from ntopo styles
2020-06-05 08:45:18 -04:00
ntopo_improper_partial.h
…
ntopo_improper_template.cpp
remove TAGINT_FORMAT from ntopo styles
2020-06-05 08:45:18 -04:00
ntopo_improper_template.h
…
ntopo.cpp
…
ntopo.h
…
omp_compat.h
…
output.cpp
Merge branch 'master' into more-fmtlib-and-string
2020-06-05 11:13:44 -04:00
output.h
…
pack.h
…
Package.sh
…
pair_beck.cpp
…
pair_beck.h
…
pair_born_coul_dsf.cpp
…
pair_born_coul_dsf.h
…
pair_born_coul_wolf.cpp
…
pair_born_coul_wolf.h
…
pair_born.cpp
…
pair_born.h
…
pair_buck_coul_cut.cpp
…
pair_buck_coul_cut.h
…
pair_buck.cpp
…
pair_buck.h
…
pair_coul_cut.cpp
…
pair_coul_cut.h
…
pair_coul_debye.cpp
…
pair_coul_debye.h
…
pair_coul_dsf.cpp
remove unused variable
2020-06-04 13:31:30 -04:00
pair_coul_dsf.h
…
pair_coul_streitz.cpp
get rid of local buffers and snprinf()
2020-06-04 16:41:24 -04:00
pair_coul_streitz.h
…
pair_coul_wolf.cpp
…
pair_coul_wolf.h
…
pair_deprecated.cpp
simplify deprecated styles
2020-06-03 22:14:38 -04:00
pair_deprecated.h
…
pair_dpd_tstat.cpp
…
pair_dpd_tstat.h
…
pair_dpd.cpp
…
pair_dpd.h
…
pair_gauss.cpp
…
pair_gauss.h
…
pair_hybrid_overlay.cpp
…
pair_hybrid_overlay.h
…
pair_hybrid.cpp
may only flag having restart info if all substyles support it
2020-06-23 09:25:25 -04:00
pair_hybrid.h
…
pair_lj96_cut.cpp
…
pair_lj96_cut.h
…
pair_lj_cubic.cpp
…
pair_lj_cubic.h
…
pair_lj_cut_coul_cut.cpp
…
pair_lj_cut_coul_cut.h
…
pair_lj_cut_coul_debye.cpp
…
pair_lj_cut_coul_debye.h
…
pair_lj_cut_coul_dsf.cpp
…
pair_lj_cut_coul_dsf.h
…
pair_lj_cut_coul_wolf.cpp
…
pair_lj_cut_coul_wolf.h
…
pair_lj_cut.cpp
…
pair_lj_cut.h
…
pair_lj_expand.cpp
…
pair_lj_expand.h
…
pair_lj_gromacs_coul_gromacs.cpp
…
pair_lj_gromacs_coul_gromacs.h
…
pair_lj_gromacs.cpp
…
pair_lj_gromacs.h
…
pair_lj_smooth_linear.cpp
…
pair_lj_smooth_linear.h
…
pair_lj_smooth.cpp
…
pair_lj_smooth.h
…
pair_mie_cut.cpp
…
pair_mie_cut.h
…
pair_morse.cpp
…
pair_morse.h
…
pair_soft.cpp
…
pair_soft.h
…
pair_table.cpp
…
pair_table.h
…
pair_ufm.cpp
…
pair_ufm.h
…
pair_yukawa.cpp
…
pair_yukawa.h
…
pair_zbl.cpp
add restart and data file handling to pair style zbl
2020-06-23 08:55:47 -04:00
pair_zbl.h
add restart and data file handling to pair style zbl
2020-06-23 08:55:47 -04:00
pair_zero.cpp
…
pair_zero.h
…
pair.cpp
Add unit style consistency check to pair_write and bond_write commands.
2020-06-14 07:56:39 -04:00
pair.h
have a single union ubuf definition in lmptype.h and remove others
2020-06-11 18:37:31 -04:00
pointers.h
…
potential_file_reader.cpp
extend PotentialFileReader class to check for a UNITS: tag and error out if it doesn't match the current units
2020-06-14 06:23:49 -04:00
potential_file_reader.h
Performance optimization of Tokenizer
2020-06-11 00:22:04 -04:00
procmap.cpp
…
procmap.h
…
Purge.list
…
random_mars.cpp
…
random_mars.h
…
random_park.cpp
…
random_park.h
…
rcb.cpp
…
rcb.h
…
read_data.cpp
Merge remote-tracking branch 'origin/master' into refactor-table-reading
2020-06-05 16:41:05 -04:00
read_data.h
…
read_dump.cpp
Merge branch 'master' into more-fmtlib-and-string
2020-06-05 11:13:44 -04:00
read_dump.h
…
read_restart.cpp
more local buffers removed and file error status added.
2020-06-04 20:14:19 -04:00
read_restart.h
…
reader_native.cpp
Simplify count_words, add trim_and_count_words
2020-06-04 11:13:37 -04:00
reader_native.h
…
reader_xyz.cpp
…
reader_xyz.h
…
reader.cpp
more local buffers removed and file error status added.
2020-06-04 20:14:19 -04:00
reader.h
…
region_block.cpp
…
region_block.h
…
region_cone.cpp
…
region_cone.h
…
region_cylinder.cpp
…
region_cylinder.h
…
region_deprecated.cpp
simplify deprecated styles
2020-06-03 22:14:38 -04:00
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
remove trailing whitespace
2020-06-11 19:04:15 -04:00
reset_ids.h
Merge branch 'reset-ids-sort' into move-ubuf-to-lmptype
2020-06-11 20:12:37 -04:00
respa.cpp
…
respa.h
…
run.cpp
…
run.h
…
set.cpp
add missing linefeed
2020-06-21 16:55:55 -04:00
set.h
…
special.cpp
…
special.h
…
suffix.h
…
table_file_reader.cpp
silence compiler warnings
2020-06-11 19:05:06 -04:00
table_file_reader.h
…
text_file_reader.cpp
Only count new words
2020-06-11 13:49:58 -04:00
text_file_reader.h
Performance optimization of Tokenizer
2020-06-11 00:22:04 -04:00
thermo.cpp
simplify output creation
2020-06-24 17:38:39 -04:00
thermo.h
…
timer.cpp
…
timer.h
…
tokenizer.cpp
Whitespace
2020-06-11 14:00:13 -04:00
tokenizer.h
Performance optimization of Tokenizer
2020-06-11 00:22:04 -04:00
universe.cpp
more local buffers removed and file error status added.
2020-06-04 20:14:19 -04:00
universe.h
…
update.cpp
…
update.h
…
utils.cpp
avoid having to use external test runner script by parsing environment variables directly
2020-06-24 09:32:59 -04:00
utils.h
avoid having to use external test runner script by parsing environment variables directly
2020-06-24 09:32:59 -04:00
variable.cpp
more local buffers removed and file error status added.
2020-06-04 20:14:19 -04:00
variable.h
remove .c_str() and simplify output in several places
2020-06-03 16:37:30 -04:00
velocity.cpp
…
velocity.h
…
verlet.cpp
…
verlet.h
…
version.h
move release date (again)
2020-06-12 23:49:47 -04:00
write_coeff.cpp
more local buffers removed and file error status added.
2020-06-04 20:14:19 -04:00
write_coeff.h
…
write_data.cpp
remove .c_str() in several places because it is no longer neede
2020-06-05 16:40:48 -04:00
write_data.h
remove .c_str() in several places because it is no longer neede
2020-06-05 16:40:48 -04:00
write_dump.cpp
remove .c_str() and simplify output in several places
2020-06-03 16:37:30 -04:00
write_dump.h
…
write_restart.cpp
remove .c_str() in several places because it is no longer neede
2020-06-05 16:40:48 -04:00
write_restart.h
simplify writing restarts a bit more
2020-06-05 07:31:39 -04:00