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lammps/src
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Axel Kohlmeyer 1517daeaed add support for extracting r0 array to bond style zero
2020-05-19 21:54:50 -04:00
..
ASPHERE
merged in current master
2020-01-13 10:34:31 -07:00
BODY
merged in current master
2020-01-13 10:34:31 -07:00
CLASS2
the first argument to Bond::extract() should be const char * not char *.
2020-05-19 21:54:31 -04:00
COLLOID
Fix typo
2020-03-14 13:57:48 +09:00
COMPRESS
merged in current master
2020-01-13 10:34:31 -07:00
CORESHELL
make coulomb part of lj/class2/coul/long/cs consistent with lj/cut/coul/long
2020-04-14 22:05:19 -04:00
DEPEND
…
DIPOLE
whitespace fixes
2020-05-01 08:24:24 -04:00
GPU
Allowed pppm/gpu to fall back to pppm for triclinic boxes
2020-05-06 12:07:23 -05:00
GRANULAR
whitespace fixes
2020-05-01 08:24:24 -04:00
KIM
use static_cast<>() for casting NULL
2020-05-02 06:29:43 -04:00
KOKKOS
Fix 32-bit integer overflow in Kokkos neighlist build
2020-05-11 15:11:24 -06:00
KSPACE
we must not write out per-type pair cutoff when long-range LJ is enabled
2020-04-20 16:56:09 -04:00
LATTE
…
MAKE
Rename Kokkos Makefile
2020-05-15 12:19:16 -06:00
MANYBODY
import polymorphic pair style update from Xiaowang Zhou
2020-04-15 11:31:30 -04:00
MC
merged in current master
2020-01-13 10:34:31 -07:00
MESSAGE
include required header
2020-03-12 06:59:04 -04:00
MISC
extend FreeBSD preprocessor checks to other BSD flavors
2020-05-03 01:00:01 -04:00
MOLECULE
the first argument to Bond::extract() should be const char * not char *.
2020-05-19 21:54:31 -04:00
MPIIO
migrate omp constructs to new macros
2020-03-20 12:47:03 -04:00
MSCG
Fix typo
2020-03-14 13:57:48 +09:00
OPT
merged in current master
2020-01-13 10:34:31 -07:00
PERI
initialze omega and angmom when read data file
2020-05-15 13:07:34 -06:00
POEMS
…
PYTHON
Merge pull request #1946 from yafshar/kim-property
2020-03-27 20:58:52 -04:00
QEQ
merged in current master
2020-01-13 10:34:31 -07:00
REPLICA
Fix typo
2020-03-14 13:57:48 +09:00
RIGID
Merge pull request #1874 from akohlmey/generalize-box-change-detect
2020-04-15 11:14:45 -04:00
SHOCK
refactor one more fix
2020-02-08 15:28:10 -05:00
SNAP
Keep original chunksize value set by user in case atom count changes
2020-02-26 09:42:59 -07:00
SPIN
initialze omega and angmom when read data file
2020-05-15 13:07:34 -06:00
SRD
Merge pull request #1874 from akohlmey/generalize-box-change-detect
2020-04-15 11:14:45 -04:00
STUBS
a new communicator should have a different number than the old
2020-05-10 14:08:54 -04:00
USER-ADIOS
Added 'timeout <value>' option to the adios reader, so that a rerun can concurrently run with the first simulation
2020-01-20 15:52:21 -05:00
USER-ATC
Fix typo
2020-03-14 13:57:48 +09:00
USER-AWPMD
whitespace fixes
2020-05-01 08:24:24 -04:00
USER-BOCS
Merge from master
2020-04-30 08:17:05 -06:00
USER-CGDNA
Removed abort condition, enabled capped force
2020-04-08 08:23:34 +01:00
USER-CGSDK
merged in current master
2020-01-13 10:34:31 -07:00
USER-COLVARS
Update DOI resolver
2020-03-12 16:53:24 +09:00
USER-DIFFRACTION
Merge branch 'master' into omp4-compat
2020-04-08 23:13:05 -04:00
USER-DPD
update to current master
2020-04-30 11:57:17 -06:00
USER-DRUDE
Fix typo
2020-03-14 13:57:48 +09:00
USER-EFF
merged in current master
2020-01-13 10:34:31 -07:00
USER-FEP
merged in current master
2020-01-13 10:34:31 -07:00
USER-H5MD
…
USER-INTEL
replace legacy preprocessor tests for linux with POSIX compliant ones
2020-05-03 01:04:52 -04:00
USER-LB
…
USER-MANIFOLD
Convert British spelling to American
2020-03-18 23:09:23 +09:00
USER-MEAMC
silence compiler warning
2020-05-03 04:55:35 -04:00
USER-MESODPD
update to current master
2020-04-30 11:57:17 -06:00
USER-MGPT
Fix typo
2020-03-14 13:57:48 +09:00
USER-MISC
Merge pull request #2019 from z-gong/viscosity
2020-05-04 17:42:31 -04:00
USER-MOFFF
merged in current master
2020-01-13 10:34:31 -07:00
USER-MOLFILE
revert reformatting of unrelated file
2020-01-20 09:20:42 -05:00
USER-NETCDF
…
USER-OMP
Merge branch 'master' of ssh://github.com/lammps/lammps into atomvec-custom
2020-05-06 15:53:21 -06:00
USER-PHONON
Fix typo
2020-03-14 13:57:48 +09:00
USER-PLUMED
Add Kokkos version of compute orientorder/atom
2020-02-24 13:27:40 -07:00
USER-PTM
more strict argument checking and initializing output data to zero
2020-02-26 13:12:39 +01:00
USER-QMMM
…
USER-QTB
Merge pull request #1874 from akohlmey/generalize-box-change-detect
2020-04-15 11:14:45 -04:00
USER-QUIP
Convert British spelling to American
2020-03-18 23:09:23 +09:00
USER-REACTION
re-indent code to better match LAMMPS conventions
2020-04-26 23:25:52 -04:00
USER-REAXC
make MIN_HBONDS define for reax/c configurable via an input option
2020-05-01 23:22:48 -04:00
USER-SCAFACOS
…
USER-SDPD
two other dirs depend on changed esph and desph
2020-04-30 21:22:19 -06:00
USER-SMD
fix more warnins and 64-bit issues
2020-05-01 08:50:07 -04:00
USER-SMTBQ
Convert characters to UTF-8
2020-03-23 09:42:46 -04:00
USER-SPH
renaming of variables and command names in USER-SPH
2020-04-30 16:40:09 -06:00
USER-TALLY
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USER-UEF
Merge pull request #1874 from akohlmey/generalize-box-change-detect
2020-04-15 11:14:45 -04:00
USER-VTK
Fix typo
2020-03-14 13:57:48 +09:00
USER-YAFF
Fix typo
2020-03-14 13:57:48 +09:00
VORONOI
Fix typo
2020-03-14 13:57:48 +09:00
.gitignore
update .gitignore and Purge.list
2020-05-08 14:09:59 -04:00
accelerator_kokkos.h
Finalize Kokkos on error exit
2020-02-27 08:51:02 -07:00
accelerator_omp.h
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angle_deprecated.cpp
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angle_deprecated.h
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angle_hybrid.cpp
merged in current master
2020-01-13 10:34:31 -07:00
angle_hybrid.h
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angle_zero.cpp
merged in current master
2020-01-13 10:34:31 -07:00
angle_zero.h
…
angle.cpp
merged in current master
2020-01-13 10:34:31 -07:00
angle.h
merged in current master
2020-01-13 10:34:31 -07:00
atom_map.cpp
merged in current master
2020-01-13 10:34:31 -07:00
atom_map.h
…
atom_masks.h
…
atom_vec_atomic.cpp
changes to enable atom_style hybrid to work
2019-12-02 15:39:54 -07:00
atom_vec_atomic.h
initial refactoring on AtomVec class
2019-11-26 13:42:32 -07:00
atom_vec_body.cpp
whitespace fixes
2020-05-01 08:24:24 -04:00
atom_vec_body.h
added support for USER-AWPMD package
2019-12-18 12:04:37 -07:00
atom_vec_charge.cpp
changes to enable atom_style hybrid to work
2019-12-02 15:39:54 -07:00
atom_vec_charge.h
initial refactoring on AtomVec class
2019-11-26 13:42:32 -07:00
atom_vec_ellipsoid.cpp
initialze omega and angmom when read data file
2020-05-15 13:07:34 -06:00
atom_vec_ellipsoid.h
initialze omega and angmom when read data file
2020-05-15 13:07:34 -06:00
atom_vec_hybrid.cpp
Whitespace cleanup
2020-05-07 10:46:32 -06:00
atom_vec_hybrid.h
added support for USER-AWPMD package
2019-12-18 12:04:37 -07:00
atom_vec_line.cpp
whitespace fixes
2020-05-01 08:24:24 -04:00
atom_vec_line.h
enable replicate to work with local ptrs
2019-12-18 08:56:03 -07:00
atom_vec_sphere.cpp
initialze omega and angmom when read data file
2020-05-15 13:07:34 -06:00
atom_vec_sphere.h
initialze omega and angmom when read data file
2020-05-15 13:07:34 -06:00
atom_vec_tri.cpp
whitespace fixes
2020-05-01 08:24:24 -04:00
atom_vec_tri.h
enable replicate to work with local ptrs
2019-12-18 08:56:03 -07:00
atom_vec.cpp
improve readability
2020-05-11 13:31:47 -04:00
atom_vec.h
elimitate nthreads member, change threads from int to bool and determine number of threads dynamically
2020-05-11 10:57:27 -04:00
atom.cpp
simplify
2020-05-11 18:31:07 -04:00
atom.h
whitespace fixes
2020-05-01 08:24:24 -04:00
balance.cpp
…
balance.h
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body.cpp
…
body.h
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bond_deprecated.cpp
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bond_deprecated.h
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bond_hybrid.cpp
merged in current master
2020-01-13 10:34:31 -07:00
bond_hybrid.h
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bond_zero.cpp
add support for extracting r0 array to bond style zero
2020-05-19 21:54:50 -04:00
bond_zero.h
add support for extracting r0 array to bond style zero
2020-05-19 21:54:50 -04:00
bond.cpp
merged in current master
2020-01-13 10:34:31 -07:00
bond.h
the first argument to Bond::extract() should be const char * not char *.
2020-05-19 21:54:31 -04:00
change_box.cpp
delay change_box error check on per-atom restart data existing
2020-02-20 12:48:44 -07:00
change_box.h
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citeme.cpp
…
citeme.h
…
comm_brick.cpp
Fix typo
2020-03-14 13:57:48 +09:00
comm_brick.h
…
comm_tiled.cpp
Fix typo
2020-03-14 13:57:48 +09:00
comm_tiled.h
…
comm.cpp
Fix typo
2020-03-14 13:57:48 +09:00
comm.h
…
compute_adf.cpp
…
compute_adf.h
…
compute_aggregate_atom.cpp
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compute_aggregate_atom.h
…
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
merged in current master
2020-01-13 10:34:31 -07:00
compute_bond_local.h
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compute_bond.cpp
…
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
merged in current master
2020-01-13 10:34:31 -07:00
compute_centroid_stress_atom.h
merged in current master
2020-01-13 10:34:31 -07:00
compute_chunk_atom.cpp
…
compute_chunk_atom.h
…
compute_chunk_spread_atom.cpp
…
compute_chunk_spread_atom.h
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compute_cluster_atom.cpp
…
compute_cluster_atom.h
…
compute_cna_atom.cpp
convert british spelling to american
2020-03-17 20:41:49 -04:00
compute_cna_atom.h
…
compute_com_chunk.cpp
…
compute_com_chunk.h
…
compute_com.cpp
…
compute_com.h
…
compute_contact_atom.cpp
…
compute_contact_atom.h
…
compute_coord_atom.cpp
Made orientorder check safer
2020-04-30 21:39:37 -06:00
compute_coord_atom.h
Add Kokkos version of compute coord/atom
2020-02-25 10:22:30 -07:00
compute_deprecated.cpp
…
compute_deprecated.h
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compute_dihedral_local.cpp
…
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
move memory allocation for atom style variable data where it belongs and cannot be skipped
2020-01-22 14:34:12 -05:00
compute_global_atom.h
…
compute_group_group.cpp
…
compute_group_group.h
…
compute_gyration_chunk.cpp
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compute_gyration_chunk.h
…
compute_gyration.cpp
…
compute_gyration.h
…
compute_heat_flux.cpp
merged in current master
2020-01-13 10:34:31 -07:00
compute_heat_flux.h
…
compute_hexorder_atom.cpp
…
compute_hexorder_atom.h
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compute_improper_local.cpp
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compute_improper_local.h
…
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
…
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
Update from master
2020-04-24 12:18:53 -06:00
compute_orientorder_atom.h
Add loop chunking option to compute_orientorder_atom_kokkos
2020-03-04 12:31:37 -07:00
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
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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
…
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
…
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
…
compute_vacf.h
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compute_vcm_chunk.cpp
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compute_vcm_chunk.h
…
compute.cpp
Add flag for Kokkos computes
2020-02-24 15:43:29 -07:00
compute.h
Add flag for Kokkos computes
2020-02-24 15:43:29 -07:00
create_atoms.cpp
correction to molecule-ID-increment logic
2020-03-08 16:06:49 -06:00
create_atoms.h
remove trailing whitespace
2020-01-21 15:46:28 -05:00
create_bonds.cpp
merged in current master
2020-01-13 10:34:31 -07:00
create_bonds.h
merged in current master
2020-01-13 10:34:31 -07:00
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
…
dihedral_deprecated.h
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dihedral_hybrid.cpp
merged in current master
2020-01-13 10:34:31 -07:00
dihedral_hybrid.h
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dihedral_zero.cpp
…
dihedral_zero.h
…
dihedral.cpp
merged in current master
2020-01-13 10:34:31 -07:00
dihedral.h
merged in current master
2020-01-13 10:34:31 -07:00
displace_atoms.cpp
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displace_atoms.h
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domain.cpp
fix typo in MPI_Allreduce call.
2020-04-27 11:06:17 -04:00
domain.h
document new error message
2020-02-08 15:22:54 -05:00
dump_atom.cpp
merged in current master
2020-01-13 10:34:31 -07:00
dump_atom.h
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dump_cfg.cpp
…
dump_cfg.h
…
dump_custom.cpp
merged in current master
2020-01-13 10:34:31 -07:00
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
Fix typo
2020-03-14 13:57:48 +09:00
dump_image.h
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dump_local.cpp
merged in current master
2020-01-13 10:34:31 -07:00
dump_local.h
merged in current master
2020-01-13 10:34:31 -07:00
dump_movie.cpp
…
dump_movie.h
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dump_xyz.cpp
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dump_xyz.h
…
dump.cpp
merged in current master
2020-01-13 10:34:31 -07:00
dump.h
merged in current master
2020-01-13 10:34:31 -07:00
error.cpp
Finalize Kokkos on error exit
2020-02-27 08:51:02 -07:00
error.h
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exceptions.h
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finish.cpp
…
finish.h
…
fix_adapt.cpp
add rmass_flag and rectify comments and indents
2020-04-10 16:17:12 -05:00
fix_adapt.h
add rmass_flag and rectify comments and indents
2020-04-10 16:17:12 -05:00
fix_addforce.cpp
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fix_addforce.h
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fix_ave_atom.cpp
…
fix_ave_atom.h
…
fix_ave_chunk.cpp
merged in current master
2020-01-13 10:34:31 -07:00
fix_ave_chunk.h
…
fix_ave_correlate.cpp
merged in current master
2020-01-13 10:34:31 -07:00
fix_ave_correlate.h
…
fix_ave_histo_weight.cpp
merged in current master
2020-01-13 10:34:31 -07:00
fix_ave_histo_weight.h
…
fix_ave_histo.cpp
merged in current master
2020-01-13 10:34:31 -07:00
fix_ave_histo.h
…
fix_ave_time.cpp
merged in current master
2020-01-13 10:34:31 -07:00
fix_ave_time.h
…
fix_aveforce.cpp
…
fix_aveforce.h
…
fix_balance.cpp
Merge from master
2020-04-30 08:17:05 -06:00
fix_balance.h
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fix_box_relax.cpp
replace Fix::box_change_xxx variables with Fix::box_change bitmask and add check to Domain::init()
2020-02-08 15:12:26 -05:00
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
Merge from master
2020-04-30 08:17:05 -06:00
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_dummy.cpp
fix a bug with indexing the replaced fix and optional args
2019-11-05 16:59:44 -07:00
fix_dummy.h
added internal fix dummy command to enable more control of fix ordering
2019-11-05 12:57:34 -07:00
fix_enforce2d.cpp
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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
update to current master
2020-04-30 11:57:17 -06:00
fix_gravity.h
merged in current master
2020-01-13 10:34:31 -07:00
fix_group.cpp
…
fix_group.h
…
fix_halt.cpp
support diskfree option to "fix halt" also on BSD variants
2020-05-03 02:34:40 -04:00
fix_halt.h
add diskfree check to fix halt
2020-03-09 16:23:20 -04:00
fix_heat.cpp
avoid segfault when using compute_scalar() on the initial step and no scaling has yet been done.
2020-04-22 07:30:06 -04:00
fix_heat.h
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fix_indent.cpp
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fix_indent.h
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fix_langevin.cpp
Add unit conversion in setup()
2020-01-22 17:13:10 +01:00
fix_langevin.h
merged in current master
2020-01-13 10:34:31 -07:00
fix_lineforce.cpp
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fix_lineforce.h
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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
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fix_neigh_history.cpp
merged in current master
2020-01-13 10:34:31 -07:00
fix_neigh_history.h
…
fix_nh_sphere.cpp
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fix_nh_sphere.h
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fix_nh.cpp
Merge from master
2020-04-30 08:17:05 -06:00
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_numdiff.cpp
silence compiler warnings
2020-03-19 00:50:30 -04:00
fix_numdiff.h
Removed misleading doc information and included errors
2020-03-10 16:12:02 -06:00
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
replace Fix::box_change_xxx variables with Fix::box_change bitmask and add check to Domain::init()
2020-02-08 15:12:26 -05:00
fix_press_berendsen.h
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fix_print.cpp
merged in current master
2020-01-13 10:34:31 -07:00
fix_print.h
merged in current master
2020-01-13 10:34:31 -07:00
fix_property_atom.cpp
…
fix_property_atom.h
…
fix_read_restart.cpp
…
fix_read_restart.h
…
fix_recenter.cpp
…
fix_recenter.h
…
fix_respa.cpp
…
fix_respa.h
…
fix_restrain.cpp
initialize pointers in order of definition
2020-05-02 06:29:12 -04:00
fix_restrain.h
Added new argument r0stop to fix restrain bond
2020-03-23 16:48:08 +01:00
fix_setforce.cpp
…
fix_setforce.h
…
fix_spring_chunk.cpp
…
fix_spring_chunk.h
…
fix_spring_rg.cpp
…
fix_spring_rg.h
…
fix_spring_self.cpp
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fix_spring_self.h
…
fix_spring.cpp
…
fix_spring.h
…
fix_store_force.cpp
…
fix_store_force.h
…
fix_store_state.cpp
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fix_store_state.h
…
fix_store.cpp
sync with master
2020-01-14 10:40:05 -07:00
fix_store.h
…
fix_temp_berendsen.cpp
…
fix_temp_berendsen.h
…
fix_temp_csld.cpp
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fix_temp_csld.h
…
fix_temp_csvr.cpp
…
fix_temp_csvr.h
…
fix_temp_rescale.cpp
…
fix_temp_rescale.h
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fix_tmd.cpp
Fix typo
2020-03-14 13:57:48 +09:00
fix_tmd.h
…
fix_vector.cpp
…
fix_vector.h
…
fix_viscous.cpp
…
fix_viscous.h
…
fix_wall_harmonic.cpp
…
fix_wall_harmonic.h
…
fix_wall_lj93.cpp
…
fix_wall_lj93.h
…
fix_wall_lj126.cpp
…
fix_wall_lj126.h
…
fix_wall_lj1043.cpp
…
fix_wall_lj1043.h
…
fix_wall_morse.cpp
…
fix_wall_morse.h
…
fix_wall_reflect.cpp
silence compiler warning
2020-01-20 07:06:49 -05:00
fix_wall_reflect.h
fix whitespace issues
2020-01-13 22:47:06 -05:00
fix_wall_region.cpp
Commit before changing branches.
2020-01-10 11:31:21 +01:00
fix_wall_region.h
…
fix_wall.cpp
…
fix_wall.h
…
fix.cpp
Merge from master
2020-04-30 08:17:05 -06:00
fix.h
Merge from master
2020-04-30 08:17:05 -06:00
force.cpp
merged in current master
2020-01-13 10:34:31 -07:00
force.h
merged in current master
2020-01-13 10:34:31 -07:00
group.cpp
merged in current master
2020-01-13 10:34:31 -07:00
group.h
…
hashlittle.cpp
Fix typo
2020-03-14 13:57:48 +09:00
hashlittle.h
use #include <cstdint> now that we require C++11
2020-04-21 19:31:57 -04:00
image.cpp
avoid segfault
2020-01-22 12:41:59 -05:00
image.h
…
imbalance_group.cpp
…
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
…
imbalance_var.h
…
imbalance.cpp
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imbalance.h
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improper_deprecated.cpp
…
improper_deprecated.h
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improper_hybrid.cpp
merged in current master
2020-01-13 10:34:31 -07:00
improper_hybrid.h
…
improper_zero.cpp
…
improper_zero.h
…
improper.cpp
merged in current master
2020-01-13 10:34:31 -07:00
improper.h
merged in current master
2020-01-13 10:34:31 -07:00
info.cpp
replace legacy preprocessor tests for linux with POSIX compliant ones
2020-05-03 01:04:52 -04:00
info.h
Allow query of available styles from lib interface
2020-03-26 22:45:18 -04:00
input.cpp
Fix typo
2020-03-14 13:57:48 +09:00
input.h
merged in current master
2020-01-13 10:34:31 -07:00
Install.sh
…
integrate.cpp
merged in current master
2020-01-13 10:34:31 -07:00
integrate.h
merged in current master
2020-01-13 10:34:31 -07:00
irregular.cpp
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irregular.h
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kspace_deprecated.cpp
…
kspace_deprecated.h
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kspace.cpp
switch OpenMP pragma to default(shared), so it is compatible with all OpenMP standard versions
2020-01-31 08:32:14 -05:00
kspace.h
Fix typo
2020-03-14 13:57:48 +09:00
lammps.cpp
Fix typo
2020-03-14 13:57:48 +09:00
lammps.h
…
lattice.cpp
…
lattice.h
…
library.cpp
Allow query of available styles from lib interface
2020-03-26 22:45:18 -04:00
library.h
Allow query of available styles from lib interface
2020-03-26 22:45:18 -04:00
lmppython.cpp
Add Python::has_minimum_version
2020-03-27 16:28:43 -04:00
lmppython.h
Add Python::has_minimum_version
2020-03-27 16:28:43 -04:00
lmprestart.h
rename lmp_restart.h to lmprestart.h to avoid confusing it with lmp_<machine> files
2020-01-31 11:18:08 -05:00
lmptype.h
define _noopt macro with -D_FORTIFY_SOURCE to be empty to avoid false positives
2020-05-10 14:06:56 -04:00
lmpwindows.h
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main.cpp
…
Make.sh
…
Makefile
complete adapting makefiles and add a minor simplification tweak
2020-04-09 17:59:42 -04:00
Makefile.list
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Makefile.package.empty
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Makefile.package.settings.empty
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Makefile.print
include options to link to the LAMMPS library in mode=print output
2020-04-08 18:36:30 -04:00
math_complex.h
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math_const.h
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math_extra.cpp
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math_extra.h
move functions in MathExtra namespace to math_extra.h header file
2020-01-15 13:42:14 -05:00
math_special.cpp
use #include <cstdint> now that we require C++11
2020-04-21 19:31:57 -04:00
math_special.h
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math_vector.h
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memory.cpp
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memory.h
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mergesort.h
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min_cg.cpp
silence compiler warning and provide extra comment about optimization
2020-03-09 09:17:49 -04:00
min_cg.h
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min_fire_old.cpp
Change fire to fire/old and fire2 to fire. Implement normstyle in fire. Update author affiliation.
2020-01-28 14:51:23 +01:00
min_fire_old.h
Change fire to fire/old and fire2 to fire. Implement normstyle in fire. Update author affiliation.
2020-01-28 14:51:23 +01:00
min_fire.cpp
whitespace fix
2020-03-11 09:08:40 -04:00
min_fire.h
special v evaluation to limite dtv each time v is zeroed
2020-03-05 11:39:48 +01:00
min_hftn.cpp
merged in current master
2020-01-13 10:34:31 -07:00
min_hftn.h
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min_linesearch.cpp
…
min_linesearch.h
…
min_quickmin.cpp
merged in current master
2020-01-13 10:34:31 -07:00
min_quickmin.h
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min_sd.cpp
merged in current master
2020-01-13 10:34:31 -07:00
min_sd.h
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min.cpp
Adding square roots to inf norm instances in min.cpp
2020-04-13 08:15:59 -06:00
min.h
remove trailing whitespace
2020-01-30 17:02:06 -05:00
minimize.cpp
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minimize.h
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modify.cpp
Merge from master
2020-04-30 08:17:05 -06:00
modify.h
added internal fix dummy command to enable more control of fix ordering
2019-11-05 12:57:34 -07:00
molecule.cpp
fix bug when allocating and freeing newly added data structures
2020-03-19 00:51:14 -04:00
molecule.h
rearrange pointer variables to a more logical location, quell compiler warning and initialize all pointer
2020-03-18 22:51:16 -04:00
mpiio.h
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my_page.h
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my_pool_chunk.h
Fix typo
2020-03-14 13:57:48 +09:00
nbin_standard.cpp
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nbin_standard.h
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nbin.cpp
…
nbin.h
…
neigh_list.cpp
Add method to copy Kokkos neighbor list to CPU list
2020-02-26 14:26:46 -07:00
neigh_list.h
Add method to copy Kokkos neighbor list to CPU list
2020-02-26 14:26:46 -07:00
neigh_request.cpp
Fix typo
2020-03-14 13:57:48 +09:00
neigh_request.h
…
neighbor.cpp
Add method to copy Kokkos neighbor list to CPU list
2020-02-26 14:26:46 -07:00
neighbor.h
remove dead code
2020-01-29 14:34:03 -05:00
npair_copy.cpp
…
npair_copy.h
…
npair_full_bin_atomonly.cpp
…
npair_full_bin_atomonly.h
…
npair_full_bin_ghost.cpp
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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
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npair_full_nsq_ghost.h
…
npair_full_nsq.cpp
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npair_full_nsq.h
…
npair_half_bin_atomonly_newton.cpp
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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
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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
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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
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npair_skip_respa.h
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npair_skip_size_off2on_oneside.cpp
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npair_skip_size_off2on_oneside.h
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npair_skip_size_off2on.cpp
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npair_skip_size_off2on.h
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npair_skip_size.cpp
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npair_skip_size.h
…
npair_skip.cpp
…
npair_skip.h
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npair.cpp
…
npair.h
…
nstencil_full_bin_2d.cpp
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nstencil_full_bin_2d.h
…
nstencil_full_bin_3d.cpp
…
nstencil_full_bin_3d.h
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nstencil_full_ghost_bin_2d.cpp
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nstencil_full_ghost_bin_2d.h
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nstencil_full_ghost_bin_3d.cpp
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nstencil_full_ghost_bin_3d.h
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nstencil_full_multi_2d.cpp
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nstencil_full_multi_2d.h
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nstencil_full_multi_3d.cpp
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nstencil_full_multi_3d.h
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nstencil_half_bin_2d_newtoff.cpp
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nstencil_half_bin_2d_newtoff.h
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nstencil_half_bin_2d_newton_tri.cpp
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nstencil_half_bin_2d_newton_tri.h
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nstencil_half_bin_2d_newton.cpp
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nstencil_half_bin_2d_newton.h
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nstencil_half_bin_3d_newtoff.cpp
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nstencil_half_bin_3d_newtoff.h
…
nstencil_half_bin_3d_newton_tri.cpp
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nstencil_half_bin_3d_newton_tri.h
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nstencil_half_bin_3d_newton.cpp
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nstencil_half_bin_3d_newton.h
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nstencil_half_ghost_bin_2d_newtoff.cpp
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nstencil_half_ghost_bin_2d_newtoff.h
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nstencil_half_ghost_bin_3d_newtoff.cpp
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nstencil_half_ghost_bin_3d_newtoff.h
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nstencil_half_multi_2d_newtoff.cpp
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nstencil_half_multi_2d_newtoff.h
…
nstencil_half_multi_2d_newton_tri.cpp
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nstencil_half_multi_2d_newton_tri.h
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nstencil_half_multi_2d_newton.cpp
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nstencil_half_multi_2d_newton.h
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nstencil_half_multi_3d_newtoff.cpp
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nstencil_half_multi_3d_newtoff.h
…
nstencil_half_multi_3d_newton_tri.cpp
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nstencil_half_multi_3d_newton_tri.h
…
nstencil_half_multi_3d_newton.cpp
…
nstencil_half_multi_3d_newton.h
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nstencil.cpp
…
nstencil.h
…
ntopo_angle_all.cpp
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ntopo_angle_all.h
…
ntopo_angle_partial.cpp
…
ntopo_angle_partial.h
…
ntopo_angle_template.cpp
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ntopo_angle_template.h
…
ntopo_bond_all.cpp
…
ntopo_bond_all.h
…
ntopo_bond_partial.cpp
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ntopo_bond_partial.h
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ntopo_bond_template.cpp
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ntopo_bond_template.h
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ntopo_dihedral_all.cpp
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ntopo_dihedral_all.h
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ntopo_dihedral_partial.cpp
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ntopo_dihedral_partial.h
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ntopo_dihedral_template.cpp
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ntopo_dihedral_template.h
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ntopo_improper_all.cpp
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ntopo_improper_all.h
…
ntopo_improper_partial.cpp
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ntopo_improper_partial.h
…
ntopo_improper_template.cpp
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ntopo_improper_template.h
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ntopo.cpp
…
ntopo.h
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omp_compat.h
modernize CMake script code and add version tests for Clang and Intel to switch to OpenMP4 semantics
2020-04-11 18:35:37 -04:00
output.cpp
…
output.h
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pack.h
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Package.sh
remove tab and trailing whitespace
2020-03-27 22:25:27 -04:00
pair_beck.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_beck.h
…
pair_born_coul_dsf.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_born_coul_dsf.h
…
pair_born_coul_wolf.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_born_coul_wolf.h
…
pair_born.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_born.h
…
pair_buck_coul_cut.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_buck_coul_cut.h
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pair_buck.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_buck.h
…
pair_coul_cut.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_coul_cut.h
…
pair_coul_debye.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_coul_debye.h
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pair_coul_dsf.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_coul_dsf.h
…
pair_coul_streitz.cpp
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pair_coul_streitz.h
Add Kokkos version of compute orientorder/atom
2020-02-24 13:27:40 -07:00
pair_coul_wolf.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_coul_wolf.h
…
pair_deprecated.cpp
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pair_deprecated.h
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pair_dpd_tstat.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_dpd_tstat.h
…
pair_dpd.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_dpd.h
…
pair_gauss.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_gauss.h
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pair_hybrid_overlay.cpp
…
pair_hybrid_overlay.h
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pair_hybrid.cpp
make behavior of comparing cutoff and long-range coulomb independent of order
2020-04-27 08:06:20 -04:00
pair_hybrid.h
merged in current master
2020-01-13 10:34:31 -07:00
pair_lj96_cut.cpp
Add Kokkos version of compute orientorder/atom
2020-02-24 13:27:40 -07:00
pair_lj96_cut.h
…
pair_lj_cubic.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_lj_cubic.h
…
pair_lj_cut_coul_cut.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_lj_cut_coul_cut.h
…
pair_lj_cut_coul_debye.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_lj_cut_coul_debye.h
…
pair_lj_cut_coul_dsf.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_lj_cut_coul_dsf.h
…
pair_lj_cut_coul_wolf.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_lj_cut_coul_wolf.h
…
pair_lj_cut.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_lj_cut.h
…
pair_lj_expand.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_lj_expand.h
…
pair_lj_gromacs_coul_gromacs.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_lj_gromacs_coul_gromacs.h
…
pair_lj_gromacs.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_lj_gromacs.h
…
pair_lj_smooth_linear.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_lj_smooth_linear.h
…
pair_lj_smooth.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_lj_smooth.h
…
pair_mie_cut.cpp
Add Kokkos version of compute orientorder/atom
2020-02-24 13:27:40 -07:00
pair_mie_cut.h
…
pair_morse.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_morse.h
…
pair_soft.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_soft.h
…
pair_table.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_table.h
…
pair_ufm.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_ufm.h
…
pair_yukawa.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_yukawa.h
…
pair_zbl.cpp
…
pair_zbl.h
…
pair_zero.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_zero.h
Fix typo
2020-03-14 13:57:48 +09:00
pair.cpp
print warning when using pair_write on EAM pair style
2020-01-16 16:51:32 -05:00
pair.h
merged in current master
2020-01-13 10:34:31 -07:00
pointers.h
…
procmap.cpp
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procmap.h
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Purge.list
update .gitignore and Purge.list
2020-05-08 14:09:59 -04:00
random_mars.cpp
avoid segfaults when selecting a subset on MPI ranks that will not have any matching lattice positions to start with
2020-04-30 22:12:07 -04:00
random_mars.h
modified versions of creating atoms on subset of lattice, ditto for set type/fraction
2020-01-21 13:31:47 -07:00
random_park.cpp
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random_park.h
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rcb.cpp
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rcb.h
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read_data.cpp
update to current master
2020-04-30 11:57:17 -06:00
read_data.h
added atom styles with bonus data, also a few USER packages
2019-11-27 16:03:50 -07:00
read_dump.cpp
change isReaderParallel flag to parallel and generally adapt more to LAMMPS programming style
2020-01-20 09:20:42 -05:00
read_dump.h
change isReaderParallel flag to parallel and generally adapt more to LAMMPS programming style
2020-01-20 09:20:42 -05:00
read_restart.cpp
rename lmp_restart.h to lmprestart.h to avoid confusing it with lmp_<machine> files
2020-01-31 11:18:08 -05:00
read_restart.h
multiple consistency improvements for restart files
2020-01-31 10:49:59 -05:00
reader_native.cpp
Add Kokkos version of compute orientorder/atom
2020-02-24 13:27:40 -07:00
reader_native.h
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reader_xyz.cpp
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reader_xyz.h
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reader.cpp
…
reader.h
…
region_block.cpp
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region_block.h
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region_cone.cpp
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region_cone.h
…
region_cylinder.cpp
…
region_cylinder.h
…
region_deprecated.cpp
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region_deprecated.h
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region_intersect.cpp
…
region_intersect.h
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region_plane.cpp
…
region_plane.h
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region_prism.cpp
…
region_prism.h
…
region_sphere.cpp
…
region_sphere.h
…
region_union.cpp
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region_union.h
…
region.cpp
…
region.h
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replicate.cpp
whitespace fixes
2020-05-01 08:24:24 -04:00
replicate.h
…
rerun.cpp
…
rerun.h
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reset_ids.cpp
Fix typo
2020-03-14 13:57:48 +09:00
reset_ids.h
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respa.cpp
…
respa.h
…
run.cpp
…
run.h
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set.cpp
renaming of variables and command names in USER-SPH
2020-04-30 16:40:09 -06:00
set.h
modified versions of creating atoms on subset of lattice, ditto for set type/fraction
2020-01-21 13:31:47 -07:00
special.cpp
Fix Kokkos runtime issue with special bonds
2020-05-07 10:35:08 -06:00
special.h
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suffix.h
Add Kokkos version of compute orientorder/atom
2020-02-24 13:27:40 -07:00
thermo.cpp
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thermo.h
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timer.cpp
use #include <cstdint> now that we require C++11
2020-04-21 19:31:57 -04:00
timer.h
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universe.cpp
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universe.h
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update.cpp
merged in current master
2020-01-13 10:34:31 -07:00
update.h
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utils.cpp
replace legacy preprocessor tests for linux with POSIX compliant ones
2020-05-03 01:04:52 -04:00
utils.h
remove unused and broken function
2020-03-18 15:38:29 -04:00
variable.cpp
fix "use of class after delete" bug
2020-05-11 16:23:04 -04:00
variable.h
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velocity.cpp
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velocity.h
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verlet.cpp
whitespace fixes
2020-05-01 08:24:24 -04:00
verlet.h
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version.h
step version strings for the next patch release
2020-05-03 07:28:38 -04:00
write_coeff.cpp
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write_coeff.h
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write_data.cpp
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write_data.h
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write_dump.cpp
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write_dump.h
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write_restart.cpp
Merge branch 'master' into restart-consistency
2020-03-18 20:30:00 -04:00
write_restart.h
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