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Yury Lysogorskiy d21c933ae0 - rename pair_style pace/al to pace/extrapolation 
- PairPACEExtrapolation do not instantiate special compute and dump pace/extrapolation classes. This is user responsibility now.
- add is_set_energies_forces option to control updating Pair::evdwl and Pair::f
- add dump_pace_extrapolation.h/cpp
- DumpPACEExtrapolation::write()   dump only if
 1) extrapolation grades were computed on current timestep AND
 2) max extrapolation grade > gamma_lower_bound
 - ComputePACEExtrapolation::invoke_compute_extrapolation_grades: does not update energies/forces/stresses, called when compute and pair_style pace/extrapolation not syncronize
2022-07-07 23:35:27 +02:00
..
ADIOS
more clang-tidy fixes
2022-05-13 21:12:48 -04:00
ASPHERE
clang-format update
2022-04-23 13:08:11 -04:00
ATC
fixes from clang-tidy
2022-06-14 14:06:11 -04:00
AWPMD
add missing update to property_atom function API
2022-04-14 12:34:58 -04:00
BOCS
clang-format update
2022-04-23 13:08:11 -04:00
BODY
clang-format update
2022-04-23 13:08:11 -04:00
BPM
more clang-tidy fixes
2022-05-13 21:12:48 -04:00
BROWNIAN
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
CG-DNA
clang-format update
2022-04-23 13:08:11 -04:00
CG-SDK
clang-format update
2022-04-23 13:08:11 -04:00
CLASS2
clang-format update
2022-04-23 13:08:11 -04:00
COLLOID
clang-format update
2022-04-23 13:08:11 -04:00
COLVARS
use clang-tidy and clang-format to update/modernize/simplify code
2022-05-31 14:46:57 -04:00
COMPRESS
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
CORESHELL
clang-format update
2022-04-23 13:08:11 -04:00
DEPEND
…
DIELECTRIC
fix bug introduced during stringification
2022-06-04 05:00:28 -04:00
DIFFRACTION
clang-format update
2022-04-23 13:08:11 -04:00
DIPOLE
clang-format update
2022-04-23 13:08:11 -04:00
DPD-BASIC
clang-format update
2022-04-23 13:08:11 -04:00
DPD-MESO
update affiliation in source code as well
2022-06-16 15:37:55 -04:00
DPD-REACT
fix typo and clarify error message
2022-05-17 13:52:29 -04:00
DPD-SMOOTH
avoid resource leak
2022-06-14 10:36:21 -04:00
DRUDE
clang-format update
2022-04-23 13:08:11 -04:00
EFF
Merge branch 'develop' into region-lookup-refactor
2022-04-22 22:11:41 -04:00
ELECTRODE
use clang-tidy and clang-format to update/modernize/simplify code
2022-05-31 14:46:57 -04:00
EXTRA-COMPUTE
remove dead code and silence compiler warning about it
2022-06-22 10:32:03 -04:00
EXTRA-DUMP
add support for writing a dump file footer
2022-06-17 15:53:04 -04:00
EXTRA-FIX
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
EXTRA-MOLECULE
clang-format update
2022-04-23 13:08:11 -04:00
EXTRA-PAIR
clang-format update
2022-04-23 13:08:11 -04:00
FEP
clang-format update
2022-04-23 13:08:11 -04:00
fmt
reduce warnings when compiling with KOKKOS
2022-06-07 19:39:36 -04:00
GPU
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
GRANULAR
one more batch of clang-tidy fixes
2022-05-13 23:21:14 -04:00
H5MD
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
INTEL
add missing overrides
2022-05-18 09:13:52 -04:00
INTERLAYER
remove redundant condition
2022-06-13 17:43:40 -04:00
KIM
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
KOKKOS
fixes from clang-tidy
2022-06-14 14:06:11 -04:00
KSPACE
Fixed TIP4P handling in PPPM slab correction.
2022-05-23 17:28:32 -04:00
LATBOLTZ
update code with clang-tidy fixes
2022-05-13 18:26:38 -04:00
LATTE
more clang-tidy fixes
2022-05-13 21:12:48 -04:00
MACHDYN
Merge branch 'develop' into collected-small-changes
2022-05-17 22:10:15 -04:00
MAKE
Merge branch 'develop' of github.com:lammps/lammps into kk_update_3.6.0
2022-05-06 12:04:00 -06:00
MANIFOLD
clang-format update
2022-04-23 13:08:11 -04:00
MANYBODY
fixes from clang-tidy
2022-06-14 14:06:11 -04:00
MC
cosmetic
2022-06-05 06:52:15 -04:00
MDI
clang-format update
2022-04-23 13:08:11 -04:00
MEAM
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
MESONT
clang-format update
2022-04-23 13:08:11 -04:00
MGPT
…
MISC
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
ML-HDNNP
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
ML-IAP
Merge remote-tracking branch 'github/develop' into collected-small-changes
2022-05-14 10:39:18 -04:00
ML-PACE
- rename pair_style pace/al to pace/extrapolation
2022-07-07 23:35:27 +02:00
ML-QUIP
…
ML-RANN
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
ML-SNAP
Remove trailing spaces
2022-04-29 10:56:34 -06:00
MOFFF
clang-format update
2022-04-23 13:08:11 -04:00
MOLECULE
stop with detailed parser error message with incorrect potential tables
2022-05-28 04:45:52 -04:00
MOLFILE
one more batch of clang-tidy fixes
2022-05-13 23:21:14 -04:00
MPIIO
one more batch of clang-tidy fixes
2022-05-13 23:21:14 -04:00
MSCG
clang-format update
2022-04-23 13:08:11 -04:00
NETCDF
simplify processing for "*" in filenames for embedding timestep by using utility function
2022-03-29 06:06:48 -04:00
OPENMP
make force_clear() a public pure function in min.h and integrate.h
2022-05-04 12:30:17 -04:00
OPT
silence compiler warnings
2022-04-30 19:51:04 -04:00
ORIENT
clang-format update
2022-04-23 13:08:11 -04:00
PERI
clang-format update
2022-04-23 13:08:11 -04:00
PHONON
consolidate all FFT related redundant defines and typedefs in a single header
2022-05-06 11:27:17 -04:00
PLUGIN
Merge branch 'develop' into region-lookup-refactor
2022-04-22 22:53:02 -04:00
PLUMED
no if statement required before delete[]
2022-04-10 19:55:24 -04:00
POEMS
clang-format update
2022-04-23 13:08:11 -04:00
PTM
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
PYTHON
clang-format update
2022-04-23 13:08:11 -04:00
QEQ
clang-format update
2022-04-23 13:08:11 -04:00
QMMM
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
QTB
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
REACTION
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
REAXFF
rename local variable shadowing a global one
2022-06-14 10:45:31 -04:00
REPLICA
clang-format update
2022-04-23 13:08:11 -04:00
RIGID
improve energy scaling sanity checks
2022-05-20 16:33:46 -04:00
SCAFACOS
clang-format update
2022-04-23 13:08:11 -04:00
SHOCK
clang-format update
2022-04-23 13:08:11 -04:00
SMTBQ
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
SPH
"stringify" and "vectorize" processing of per-atom attributs in AtomVec classes
2022-04-14 11:06:10 -04:00
SPIN
clang-format update
2022-04-23 13:08:11 -04:00
SRD
clang-format update
2022-04-23 13:08:11 -04:00
STUBS
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
TALLY
re-enable dynamic group support for tally computes
2022-05-03 11:22:38 -04:00
UEF
clang-format update
2022-04-23 13:08:11 -04:00
VORONOI
clang-format update
2022-04-23 13:08:11 -04:00
VTK
clang-format update
2022-04-23 13:08:11 -04:00
YAFF
clang-format update
2022-04-23 13:08:11 -04:00
.clang-format
…
.gitignore
update for renamed style names
2022-06-10 13:00:36 -04:00
accelerator_kokkos.h
…
accelerator_omp.h
…
angle_deprecated.cpp
enable and apply clang-format
2022-05-22 06:46:24 -04:00
angle_deprecated.h
clang-format update
2022-04-23 13:08:11 -04:00
angle_hybrid.cpp
silence compiler warnings
2022-05-16 23:20:04 -04:00
angle_hybrid.h
clang-format update
2022-04-23 13:08:11 -04:00
angle_zero.cpp
new math constants: DEG2RAD and RAD2DEG
2022-03-17 19:44:34 -04:00
angle_zero.h
clang-format update
2022-04-23 13:08:11 -04:00
angle.cpp
make default settings() functions for bonded interactions error out with arguments
2022-05-14 17:55:56 -04:00
angle.h
make default settings() functions for bonded interactions error out with arguments
2022-05-14 17:55:56 -04:00
arg_info.cpp
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
arg_info.h
…
atom_map.cpp
…
atom_map.h
clang-format update
2022-04-23 13:08:11 -04:00
atom_masks.h
…
atom_vec_atomic.cpp
no more need to explicitly initialize empty fields
2022-04-14 12:00:56 -04:00
atom_vec_atomic.h
clang-format update
2022-04-23 13:08:11 -04:00
atom_vec_body.cpp
no more need to explicitly initialize empty fields
2022-04-14 12:00:56 -04:00
atom_vec_body.h
clang-format update
2022-04-23 13:08:11 -04:00
atom_vec_charge.cpp
no more need to explicitly initialize empty fields
2022-04-14 12:00:56 -04:00
atom_vec_charge.h
clang-format update
2022-04-23 13:08:11 -04:00
atom_vec_ellipsoid.cpp
no more need to explicitly initialize empty fields
2022-04-14 12:00:56 -04:00
atom_vec_ellipsoid.h
clang-format update
2022-04-23 13:08:11 -04:00
atom_vec_hybrid.cpp
implement better checking for atom_style arguments and remove redundant code
2022-05-14 15:43:11 -04:00
atom_vec_hybrid.h
implement better checking for atom_style arguments and remove redundant code
2022-05-14 15:43:11 -04:00
atom_vec_line.cpp
no more need to explicitly initialize empty fields
2022-04-14 12:00:56 -04:00
atom_vec_line.h
clang-format update
2022-04-23 13:08:11 -04:00
atom_vec_sphere.cpp
Merge branch 'develop' into atomvec-strings
2022-04-14 16:52:04 -04:00
atom_vec_sphere.h
clang-format update
2022-04-23 13:08:11 -04:00
atom_vec_tri.cpp
no more need to explicitly initialize empty fields
2022-04-14 12:00:56 -04:00
atom_vec_tri.h
clang-format update
2022-04-23 13:08:11 -04:00
atom_vec.cpp
do not allow per-atom arrays to shrink
2022-06-02 12:55:47 -04:00
atom_vec.h
clang-format update
2022-04-23 13:08:11 -04:00
atom.cpp
fix error message
2022-05-06 01:02:40 -04:00
atom.h
clang-format update
2022-04-23 13:08:11 -04:00
balance.cpp
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
balance.h
clang-format update
2022-04-23 13:08:11 -04:00
body.cpp
enable and apply clang-format
2022-05-22 06:46:24 -04:00
body.h
clang-format update
2022-04-23 13:08:11 -04:00
bond_deprecated.cpp
enable and apply clang-format
2022-05-22 06:46:24 -04:00
bond_deprecated.h
clang-format update
2022-04-23 13:08:11 -04:00
bond_hybrid.cpp
silence compiler warnings
2022-05-16 23:20:04 -04:00
bond_hybrid.h
clang-format update
2022-04-23 13:08:11 -04:00
bond_zero.cpp
…
bond_zero.h
clang-format update
2022-04-23 13:08:11 -04:00
bond.cpp
apply clang-format
2022-05-14 18:01:34 -04:00
bond.h
make default settings() functions for bonded interactions error out with arguments
2022-05-14 17:55:56 -04:00
change_box.cpp
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
change_box.h
clang-format update
2022-04-23 13:08:11 -04:00
citeme.cpp
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
citeme.h
clang-format update
2022-04-23 13:08:11 -04:00
comm_brick.cpp
programming style and format updates
2022-04-12 22:52:07 -04:00
comm_brick.h
clang-format update
2022-04-23 13:08:11 -04:00
comm_tiled.cpp
programming style and format updates
2022-04-12 22:52:07 -04:00
comm_tiled.h
clang-format update
2022-04-23 13:08:11 -04:00
comm.cpp
Merge branch 'develop' into BPM
2022-04-11 12:18:34 -04:00
comm.h
clang-format update
2022-04-23 13:08:11 -04:00
command.h
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
compute_aggregate_atom.cpp
…
compute_aggregate_atom.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_angle_local.cpp
…
compute_angle_local.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_angle.cpp
enable and apply clang-format
2022-05-22 06:46:24 -04:00
compute_angle.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_angmom_chunk.cpp
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
compute_angmom_chunk.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_bond_local.cpp
…
compute_bond_local.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_bond.cpp
enable and apply clang-format
2022-05-22 06:46:24 -04:00
compute_bond.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_centro_atom.cpp
apply clang-format
2022-05-14 18:01:34 -04:00
compute_centro_atom.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_centroid_stress_atom.cpp
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
compute_centroid_stress_atom.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_chunk_atom.cpp
one more batch of clang-tidy fixes
2022-05-13 23:21:14 -04:00
compute_chunk_atom.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_chunk_spread_atom.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
compute_chunk_spread_atom.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_cluster_atom.cpp
Merge branch 'develop' into Elastic_stress
2022-04-23 04:36:45 -04:00
compute_cluster_atom.h
remove unused class member
2022-05-07 03:48:54 -04:00
compute_cna_atom.cpp
…
compute_cna_atom.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_com_chunk.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
compute_com_chunk.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_com.cpp
enable and apply clang-format
2022-05-22 06:46:24 -04:00
compute_com.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_coord_atom.cpp
Merge branch 'develop' into Elastic_stress
2022-04-23 04:36:45 -04:00
compute_coord_atom.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_deprecated.cpp
enable and apply clang-format
2022-05-22 06:46:24 -04:00
compute_deprecated.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_dihedral_local.cpp
…
compute_dihedral_local.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_dihedral.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
compute_dihedral.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_dipole_chunk.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
compute_dipole_chunk.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_dipole.cpp
…
compute_dipole.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_displace_atom.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
compute_displace_atom.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_erotate_sphere_atom.cpp
…
compute_erotate_sphere_atom.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_erotate_sphere.cpp
enable and apply clang-format
2022-05-22 06:46:24 -04:00
compute_erotate_sphere.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_fragment_atom.cpp
…
compute_fragment_atom.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_global_atom.cpp
more use of modernized APIs
2022-03-16 15:24:42 -04:00
compute_global_atom.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_group_group.cpp
…
compute_group_group.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_gyration_chunk.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
compute_gyration_chunk.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_gyration.cpp
…
compute_gyration.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_heat_flux.cpp
…
compute_heat_flux.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_improper_local.cpp
…
compute_improper_local.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_improper.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
compute_improper.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_inertia_chunk.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
compute_inertia_chunk.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_ke_atom.cpp
…
compute_ke_atom.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_ke.cpp
enable and apply clang-format
2022-05-22 06:46:24 -04:00
compute_ke.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_msd_chunk.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
compute_msd_chunk.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_msd.cpp
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
compute_msd.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_omega_chunk.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
compute_omega_chunk.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_orientorder_atom.cpp
apply clang-format
2022-05-14 18:01:34 -04:00
compute_orientorder_atom.h
small programming style upgrade, apply clang-format, silence compiler warnings
2022-05-06 16:44:13 -04:00
compute_pair_local.cpp
…
compute_pair_local.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_pair.cpp
…
compute_pair.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_pe_atom.cpp
…
compute_pe_atom.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_pe.cpp
…
compute_pe.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_pressure.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
compute_pressure.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_property_atom.cpp
Merge branch 'develop' into BPM
2022-04-11 12:18:34 -04:00
compute_property_atom.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_property_chunk.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
compute_property_chunk.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_property_local.cpp
…
compute_property_local.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_rdf.cpp
…
compute_rdf.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_reduce_chunk.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
compute_reduce_chunk.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_reduce_region.cpp
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
compute_reduce_region.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_reduce.cpp
Merge branch 'develop' into compute-abs-sum
2022-05-04 12:23:50 -04:00
compute_reduce.h
Merge branch 'develop' into compute-abs-sum
2022-05-04 12:23:50 -04:00
compute_slice.cpp
more use of modernized APIs
2022-03-16 15:24:42 -04:00
compute_slice.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_stress_atom.cpp
enable and apply clang-format
2022-05-22 06:46:24 -04:00
compute_stress_atom.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_temp_chunk.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
compute_temp_chunk.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_temp_com.cpp
…
compute_temp_com.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_temp_deform.cpp
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
compute_temp_deform.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_temp_partial.cpp
…
compute_temp_partial.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_temp_profile.cpp
Merge branch 'develop' into compute_temp_profile_dof
2022-04-22 22:16:42 -04:00
compute_temp_profile.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_temp_ramp.cpp
…
compute_temp_ramp.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_temp_region.cpp
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
compute_temp_region.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_temp_sphere.cpp
…
compute_temp_sphere.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_temp.cpp
…
compute_temp.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_torque_chunk.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
compute_torque_chunk.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_vacf.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
compute_vacf.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_vcm_chunk.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
compute_vcm_chunk.h
clang-format update
2022-04-23 13:08:11 -04:00
compute.cpp
use accessor function to get and process list of fixes
2022-03-16 14:18:09 -04:00
compute.h
clang-format update
2022-04-23 13:08:11 -04:00
create_atoms.cpp
Merge branch 'develop' into collected-small-changes
2022-05-17 22:10:15 -04:00
create_atoms.h
adjust keyword/function names and command line to be simpler to use
2022-05-11 09:25:27 -04:00
create_bonds.cpp
remove redundant check
2022-06-13 22:10:51 -04:00
create_bonds.h
clang-format update
2022-04-23 13:08:11 -04:00
create_box.cpp
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
create_box.h
clang-format update
2022-04-23 13:08:11 -04:00
delete_atoms.cpp
change partial to random
2022-05-17 11:02:42 -06:00
delete_atoms.h
change partial to random
2022-05-17 11:02:42 -06:00
delete_bonds.cpp
programming style and format updates
2022-04-12 22:52:07 -04:00
delete_bonds.h
clang-format update
2022-04-23 13:08:11 -04:00
Depend.sh
Add Kokkos version of ML-PACE
2022-05-12 15:25:07 -06:00
deprecated.cpp
add deprecation handling removed commands and styles
2022-04-08 17:25:56 -04:00
deprecated.h
clang-format update
2022-04-23 13:08:11 -04:00
dihedral_deprecated.cpp
enable and apply clang-format
2022-05-22 06:46:24 -04:00
dihedral_deprecated.h
clang-format update
2022-04-23 13:08:11 -04:00
dihedral_hybrid.cpp
silence compiler warnings
2022-05-16 23:20:04 -04:00
dihedral_hybrid.h
clang-format update
2022-04-23 13:08:11 -04:00
dihedral_zero.cpp
…
dihedral_zero.h
clang-format update
2022-04-23 13:08:11 -04:00
dihedral.cpp
make default settings() functions for bonded interactions error out with arguments
2022-05-14 17:55:56 -04:00
dihedral.h
make default settings() functions for bonded interactions error out with arguments
2022-05-14 17:55:56 -04:00
displace_atoms.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
displace_atoms.h
clang-format update
2022-04-23 13:08:11 -04:00
domain.cpp
replace vector for storing regions with unordered_set for simpler processing
2022-04-16 11:17:55 -04:00
domain.h
clang-format update
2022-04-23 13:08:11 -04:00
dump_atom.cpp
Merge branch 'develop' into avoid-bigint-format-scanf
2022-04-08 17:39:25 -04:00
dump_atom.h
clang-format update
2022-04-23 13:08:11 -04:00
dump_cfg.cpp
avoid out-of-bounds access in dump style cfg, update docs with simpler semantic
2022-05-14 09:39:50 -04:00
dump_cfg.h
clang-format update
2022-04-23 13:08:11 -04:00
dump_custom.cpp
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
dump_custom.h
clang-format update
2022-04-23 13:08:11 -04:00
dump_deprecated.cpp
enable and apply clang-format
2022-05-22 06:46:24 -04:00
dump_deprecated.h
clang-format update
2022-04-23 13:08:11 -04:00
dump_image.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
dump_image.h
clang-format update
2022-04-23 13:08:11 -04:00
dump_local.cpp
no if statement required before delete[]
2022-04-10 19:55:24 -04:00
dump_local.h
clang-format update
2022-04-23 13:08:11 -04:00
dump_movie.cpp
…
dump_movie.h
clang-format update
2022-04-23 13:08:11 -04:00
dump_xyz.cpp
no if statement required before delete[]
2022-04-10 19:55:24 -04:00
dump_xyz.h
clang-format update
2022-04-23 13:08:11 -04:00
dump.cpp
add support for writing a dump file footer
2022-06-17 15:53:04 -04:00
dump.h
add support for writing a dump file footer
2022-06-17 15:53:04 -04:00
error.cpp
…
error.h
clang-format update
2022-04-23 13:08:11 -04:00
exceptions.h
…
Fetch.sh
…
file_writer.h
…
finish.cpp
enforce that the number of neighbors cannot be negative (e.g. w/o neighbor list)
2022-05-06 17:45:01 -04:00
finish.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_adapt.cpp
bdim --> adim in fix adapt
2022-04-29 10:10:36 -06:00
fix_adapt.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_addforce.cpp
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
fix_addforce.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_ave_atom.cpp
…
fix_ave_atom.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_ave_chunk.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
fix_ave_chunk.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_ave_correlate.cpp
replace more uses of XXXINT_FORMAT with fmtlib
2022-03-30 13:53:25 -04:00
fix_ave_correlate.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_ave_histo_weight.cpp
replace more uses of XXXINT_FORMAT with fmtlib
2022-03-30 13:53:25 -04:00
fix_ave_histo_weight.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_ave_histo.cpp
replace more uses of XXXINT_FORMAT with fmtlib
2022-03-30 13:53:25 -04:00
fix_ave_histo.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_ave_time.cpp
more compact output
2022-04-28 18:08:59 -04:00
fix_ave_time.h
add yaml format output for mode scalar
2022-04-28 07:46:47 -04:00
fix_aveforce.cpp
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
fix_aveforce.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_balance.cpp
…
fix_balance.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_bond_history.cpp
avoid (unlikely) overflow
2022-04-22 22:38:46 -04:00
fix_bond_history.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_box_relax.cpp
…
fix_box_relax.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_deform.cpp
…
fix_deform.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_deposit.cpp
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
fix_deposit.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_deprecated.cpp
enable and apply clang-format
2022-05-22 06:46:24 -04:00
fix_deprecated.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_dt_reset.cpp
…
fix_dt_reset.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_dummy.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
fix_dummy.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_efield.cpp
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
fix_efield.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_enforce2d.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
fix_enforce2d.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_evaporate.cpp
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
fix_evaporate.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_external.cpp
…
fix_external.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_gravity.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
fix_gravity.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_group.cpp
Merge branch 'develop' into Elastic_stress
2022-04-23 04:36:45 -04:00
fix_group.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_halt.cpp
avoid unsafe strcpy()
2022-04-09 19:01:42 -04:00
fix_halt.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_heat.cpp
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
fix_heat.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_indent.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
fix_indent.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_langevin.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
fix_langevin.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_lineforce.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
fix_lineforce.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_minimize.cpp
…
fix_minimize.h
remove error docs from header files
2022-04-22 23:31:15 -04:00
fix_momentum.cpp
…
fix_momentum.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_move.cpp
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
fix_move.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_neigh_history.cpp
Resolving merge conflicts
2022-03-23 14:28:27 -06:00
fix_neigh_history.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_nh_sphere.cpp
…
fix_nh_sphere.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_nh.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
fix_nh.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_nph_sphere.cpp
enable and apply clang-format
2022-05-22 06:46:24 -04:00
fix_nph_sphere.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_nph.cpp
enable and apply clang-format
2022-05-22 06:46:24 -04:00
fix_nph.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_npt_sphere.cpp
enable and apply clang-format
2022-05-22 06:46:24 -04:00
fix_npt_sphere.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_npt.cpp
enable and apply clang-format
2022-05-22 06:46:24 -04:00
fix_npt.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_nve_limit.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
fix_nve_limit.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_nve_noforce.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
fix_nve_noforce.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_nve_sphere.cpp
…
fix_nve_sphere.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_nve.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
fix_nve.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_nvt_sllod.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
fix_nvt_sllod.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_nvt_sphere.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
fix_nvt_sphere.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_nvt.cpp
enable and apply clang-format
2022-05-22 06:46:24 -04:00
fix_nvt.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_planeforce.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
fix_planeforce.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_press_berendsen.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
fix_press_berendsen.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_print.cpp
avoid unsafe strcpy()
2022-04-09 19:01:42 -04:00
fix_print.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_property_atom.cpp
recover read_restart and read_data capability for fix property/atom
2022-04-13 12:41:40 -04:00
fix_property_atom.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_read_restart.cpp
…
fix_read_restart.h
remove error docs from header files
2022-04-22 23:31:15 -04:00
fix_recenter.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
fix_recenter.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_respa.cpp
…
fix_respa.h
remove error docs from header files
2022-04-22 23:31:15 -04:00
fix_restrain.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
fix_restrain.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_setforce.cpp
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
fix_setforce.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_spring_chunk.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
fix_spring_chunk.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_spring_self.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
fix_spring_self.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_spring.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
fix_spring.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_store_force.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
fix_store_force.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_store_local.cpp
programming style and format updates
2022-04-12 22:52:07 -04:00
fix_store_local.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_store_state.cpp
…
fix_store_state.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_store.cpp
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
fix_store.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_temp_berendsen.cpp
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
fix_temp_berendsen.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_temp_rescale.cpp
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
fix_temp_rescale.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_thermal_conductivity.cpp
…
fix_thermal_conductivity.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_update_special_bonds.cpp
programming style and format updates
2022-04-12 22:52:07 -04:00
fix_update_special_bonds.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_vector.cpp
…
fix_vector.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_viscous.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
fix_viscous.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_wall_harmonic.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
fix_wall_harmonic.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_wall_lj93.cpp
…
fix_wall_lj93.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_wall_lj126.cpp
…
fix_wall_lj126.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_wall_lj1043.cpp
…
fix_wall_lj1043.h
…
fix_wall_morse.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
fix_wall_morse.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_wall_reflect.cpp
…
fix_wall_reflect.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_wall_region.cpp
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
fix_wall_region.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_wall.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
fix_wall.h
clang-format update
2022-04-23 13:08:11 -04:00
fix.cpp
…
fix.h
clang-format update
2022-04-23 13:08:11 -04:00
fmtlib_format.cpp
…
fmtlib_os.cpp
…
force.cpp
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
force.h
clang-format update
2022-04-23 13:08:11 -04:00
gridcomm.cpp
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
gridcomm.h
…
group.cpp
complete region handling refactor
2022-04-16 00:17:39 -04:00
group.h
clang-format update
2022-04-23 13:08:11 -04:00
hashlittle.cpp
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
hashlittle.h
…
image.cpp
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
image.h
clang-format update
2022-04-23 13:08:11 -04:00
imbalance_group.cpp
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
imbalance_group.h
clang-format update
2022-04-23 13:08:11 -04:00
imbalance_neigh.cpp
silence compiler warnings about unused variables
2022-03-18 18:09:24 -04:00
imbalance_neigh.h
clang-format update
2022-04-23 13:08:11 -04:00
imbalance_store.cpp
…
imbalance_store.h
clang-format update
2022-04-23 13:08:11 -04:00
imbalance_time.cpp
…
imbalance_time.h
clang-format update
2022-04-23 13:08:11 -04:00
imbalance_var.cpp
…
imbalance_var.h
clang-format update
2022-04-23 13:08:11 -04:00
imbalance.cpp
…
imbalance.h
…
improper_deprecated.cpp
enable and apply clang-format
2022-05-22 06:46:24 -04:00
improper_deprecated.h
clang-format update
2022-04-23 13:08:11 -04:00
improper_hybrid.cpp
silence compiler warnings
2022-05-16 23:20:04 -04:00
improper_hybrid.h
clang-format update
2022-04-23 13:08:11 -04:00
improper_zero.cpp
…
improper_zero.h
clang-format update
2022-04-23 13:08:11 -04:00
improper.cpp
make default settings() functions for bonded interactions error out with arguments
2022-05-14 17:55:56 -04:00
improper.h
make default settings() functions for bonded interactions error out with arguments
2022-05-14 17:55:56 -04:00
info.cpp
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
info.h
clang-format update
2022-04-23 13:08:11 -04:00
input.cpp
merge set_time command into reset_timestep
2022-05-04 13:24:52 -04:00
input.h
merge set_time command into reset_timestep
2022-05-04 13:24:52 -04:00
Install.sh
…
integrate.cpp
…
integrate.h
make force_clear() a public pure function in min.h and integrate.h
2022-05-04 12:30:17 -04:00
irregular.cpp
use accessor function to get and process list of fixes
2022-03-16 14:18:09 -04:00
irregular.h
clang-format update
2022-04-23 13:08:11 -04:00
kspace_deprecated.cpp
enable and apply clang-format
2022-05-22 06:46:24 -04:00
kspace_deprecated.h
clang-format update
2022-04-23 13:08:11 -04:00
kspace.cpp
…
kspace.h
apply clang-format
2022-05-14 18:01:34 -04:00
lammps.cpp
remove debug print statement
2022-04-08 14:08:51 -06:00
lammps.h
clang-format update
2022-04-23 13:08:11 -04:00
lammpsplugin.h
…
lattice.cpp
…
lattice.h
clang-format update
2022-04-23 13:08:11 -04:00
library.cpp
update embedded docs for LMP_SIZE_VECTOR update for extract_compute()
2022-06-20 18:23:20 -04:00
library.h
clang-format update
2022-04-23 13:08:11 -04:00
lmpfftsettings.h
Merge branch 'develop' into collected-small-changes
2022-05-06 11:45:51 -04:00
lmppython.cpp
…
lmppython.h
clang-format update
2022-04-23 13:08:11 -04:00
lmprestart.h
implement set_time command
2022-05-03 13:15:52 -04:00
lmptype.h
…
lmpwindows.h
…
main.cpp
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
Make.sh
…
Makefile
move the created wheel to the build folder at the end
2022-06-17 08:05:28 -04:00
Makefile.list
…
Makefile.package.empty
put back some whitespace
2022-05-18 14:59:15 -04:00
Makefile.package.settings.empty
…
Makefile.print
…
math_const.h
complete region handling refactor
2022-04-16 00:17:39 -04:00
math_eigen_impl.h
…
math_eigen.cpp
…
math_eigen.h
…
math_extra.cpp
…
math_extra.h
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
math_special.cpp
start documenting functions in the MathSpecial namespace
2022-04-27 04:46:18 -04:00
math_special.h
complete documentation of the MathSpecial namespace
2022-04-27 11:59:25 -04:00
memory.cpp
…
memory.h
clang-format update
2022-04-23 13:08:11 -04:00
min_cg.cpp
…
min_cg.h
…
min_fire_old.cpp
…
min_fire_old.h
…
min_fire.cpp
…
min_fire.h
…
min_hftn.cpp
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
min_hftn.h
…
min_linesearch.cpp
…
min_linesearch.h
…
min_quickmin.cpp
…
min_quickmin.h
…
min_sd.cpp
…
min_sd.h
…
min.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
min.h
make force_clear() a public pure function in min.h and integrate.h
2022-05-04 12:30:17 -04:00
minimize.cpp
enable and apply clang-format
2022-05-22 06:46:24 -04:00
minimize.h
clang-format update
2022-04-23 13:08:11 -04:00
modify.cpp
Merge branch 'develop' into Elastic_stress
2022-04-23 04:36:45 -04:00
modify.h
apply clang-format
2022-05-14 18:01:34 -04:00
molecule.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
molecule.h
clang-format update
2022-04-23 13:08:11 -04:00
mpiio.h
…
my_page.cpp
…
my_page.h
…
my_pool_chunk.cpp
…
my_pool_chunk.h
…
nbin_multi.cpp
…
nbin_multi.h
clang-format update
2022-04-23 13:08:11 -04:00
nbin_standard.cpp
…
nbin_standard.h
clang-format update
2022-04-23 13:08:11 -04:00
nbin.cpp
…
nbin.h
clang-format update
2022-04-23 13:08:11 -04:00
neigh_list.cpp
…
neigh_list.h
…
neigh_request.cpp
update to latest upstream and modernize neighbor list request handling
2022-04-09 07:00:39 -04:00
neigh_request.h
Merge remote-tracking branch 'lammps/develop' into electrode
2022-04-26 10:29:39 +02:00
neighbor.cpp
fix cut-n-paste error
2022-05-20 01:06:09 -04:00
neighbor.h
make neighbor list searches optionally check for the request ID
2022-05-19 23:37:55 -04:00
npair_copy.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
npair_copy.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_full_bin_atomonly.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
npair_full_bin_atomonly.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_full_bin_ghost.cpp
…
npair_full_bin_ghost.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_full_bin.cpp
…
npair_full_bin.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_full_multi_old.cpp
…
npair_full_multi_old.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_full_multi.cpp
…
npair_full_multi.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_full_nsq_ghost.cpp
…
npair_full_nsq_ghost.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_full_nsq.cpp
…
npair_full_nsq.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_bin_atomonly_newton.cpp
…
npair_half_bin_atomonly_newton.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_bin_newtoff_ghost.cpp
…
npair_half_bin_newtoff_ghost.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_bin_newtoff.cpp
…
npair_half_bin_newtoff.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_bin_newton_tri.cpp
…
npair_half_bin_newton_tri.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_bin_newton.cpp
…
npair_half_bin_newton.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_multi_newtoff.cpp
…
npair_half_multi_newtoff.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_multi_newton_tri.cpp
…
npair_half_multi_newton_tri.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_multi_newton.cpp
…
npair_half_multi_newton.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_multi_old_newtoff.cpp
…
npair_half_multi_old_newtoff.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_multi_old_newton_tri.cpp
…
npair_half_multi_old_newton_tri.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_multi_old_newton.cpp
…
npair_half_multi_old_newton.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_nsq_newtoff_ghost.cpp
…
npair_half_nsq_newtoff_ghost.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_nsq_newtoff.cpp
…
npair_half_nsq_newtoff.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_nsq_newton.cpp
…
npair_half_nsq_newton.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_respa_bin_newtoff.cpp
…
npair_half_respa_bin_newtoff.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_respa_bin_newton_tri.cpp
…
npair_half_respa_bin_newton_tri.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_respa_bin_newton.cpp
…
npair_half_respa_bin_newton.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_respa_nsq_newtoff.cpp
…
npair_half_respa_nsq_newtoff.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_respa_nsq_newton.cpp
…
npair_half_respa_nsq_newton.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_size_bin_newtoff.cpp
…
npair_half_size_bin_newtoff.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_size_bin_newton_tri.cpp
…
npair_half_size_bin_newton_tri.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_size_bin_newton.cpp
…
npair_half_size_bin_newton.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_size_multi_newtoff.cpp
…
npair_half_size_multi_newtoff.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_size_multi_newton_tri.cpp
…
npair_half_size_multi_newton_tri.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_size_multi_newton.cpp
…
npair_half_size_multi_newton.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_size_multi_old_newtoff.cpp
…
npair_half_size_multi_old_newtoff.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_size_multi_old_newton_tri.cpp
…
npair_half_size_multi_old_newton_tri.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_size_multi_old_newton.cpp
…
npair_half_size_multi_old_newton.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_size_nsq_newtoff.cpp
…
npair_half_size_nsq_newtoff.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_half_size_nsq_newton.cpp
…
npair_half_size_nsq_newton.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_halffull_newtoff.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
npair_halffull_newtoff.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_halffull_newton.cpp
…
npair_halffull_newton.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_skip_respa.cpp
…
npair_skip_respa.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_skip_size_off2on_oneside.cpp
…
npair_skip_size_off2on_oneside.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_skip_size_off2on.cpp
…
npair_skip_size_off2on.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_skip_size.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
npair_skip_size.h
clang-format update
2022-04-23 13:08:11 -04:00
npair_skip.cpp
…
npair_skip.h
clang-format update
2022-04-23 13:08:11 -04:00
npair.cpp
…
npair.h
clang-format update
2022-04-23 13:08:11 -04:00
nstencil_full_bin_2d.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
nstencil_full_bin_2d.h
clang-format update
2022-04-23 13:08:11 -04:00
nstencil_full_bin_3d.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
nstencil_full_bin_3d.h
clang-format update
2022-04-23 13:08:11 -04:00
nstencil_full_ghost_bin_2d.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
nstencil_full_ghost_bin_2d.h
clang-format update
2022-04-23 13:08:11 -04:00
nstencil_full_ghost_bin_3d.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
nstencil_full_ghost_bin_3d.h
clang-format update
2022-04-23 13:08:11 -04:00
nstencil_full_multi_2d.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
nstencil_full_multi_2d.h
clang-format update
2022-04-23 13:08:11 -04:00
nstencil_full_multi_3d.cpp
…
nstencil_full_multi_3d.h
clang-format update
2022-04-23 13:08:11 -04:00
nstencil_full_multi_old_2d.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
nstencil_full_multi_old_2d.h
clang-format update
2022-04-23 13:08:11 -04:00
nstencil_full_multi_old_3d.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
nstencil_full_multi_old_3d.h
clang-format update
2022-04-23 13:08:11 -04:00
nstencil_half_bin_2d_tri.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
nstencil_half_bin_2d_tri.h
clang-format update
2022-04-23 13:08:11 -04:00
nstencil_half_bin_2d.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
nstencil_half_bin_2d.h
clang-format update
2022-04-23 13:08:11 -04:00
nstencil_half_bin_3d_tri.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
nstencil_half_bin_3d_tri.h
clang-format update
2022-04-23 13:08:11 -04:00
nstencil_half_bin_3d.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
nstencil_half_bin_3d.h
clang-format update
2022-04-23 13:08:11 -04:00
nstencil_half_multi_2d_tri.cpp
…
nstencil_half_multi_2d_tri.h
clang-format update
2022-04-23 13:08:11 -04:00
nstencil_half_multi_2d.cpp
…
nstencil_half_multi_2d.h
clang-format update
2022-04-23 13:08:11 -04:00
nstencil_half_multi_3d_tri.cpp
…
nstencil_half_multi_3d_tri.h
clang-format update
2022-04-23 13:08:11 -04:00
nstencil_half_multi_3d.cpp
…
nstencil_half_multi_3d.h
clang-format update
2022-04-23 13:08:11 -04:00
nstencil_half_multi_old_2d_tri.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
nstencil_half_multi_old_2d_tri.h
clang-format update
2022-04-23 13:08:11 -04:00
nstencil_half_multi_old_2d.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
nstencil_half_multi_old_2d.h
clang-format update
2022-04-23 13:08:11 -04:00
nstencil_half_multi_old_3d_tri.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
nstencil_half_multi_old_3d_tri.h
clang-format update
2022-04-23 13:08:11 -04:00
nstencil_half_multi_old_3d.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
nstencil_half_multi_old_3d.h
clang-format update
2022-04-23 13:08:11 -04:00
nstencil.cpp
…
nstencil.h
clang-format update
2022-04-23 13:08:11 -04:00
ntopo_angle_all.cpp
…
ntopo_angle_all.h
clang-format update
2022-04-23 13:08:11 -04:00
ntopo_angle_partial.cpp
…
ntopo_angle_partial.h
clang-format update
2022-04-23 13:08:11 -04:00
ntopo_angle_template.cpp
…
ntopo_angle_template.h
clang-format update
2022-04-23 13:08:11 -04:00
ntopo_bond_all.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
ntopo_bond_all.h
clang-format update
2022-04-23 13:08:11 -04:00
ntopo_bond_partial.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
ntopo_bond_partial.h
clang-format update
2022-04-23 13:08:11 -04:00
ntopo_bond_template.cpp
…
ntopo_bond_template.h
clang-format update
2022-04-23 13:08:11 -04:00
ntopo_dihedral_all.cpp
…
ntopo_dihedral_all.h
clang-format update
2022-04-23 13:08:11 -04:00
ntopo_dihedral_partial.cpp
…
ntopo_dihedral_partial.h
clang-format update
2022-04-23 13:08:11 -04:00
ntopo_dihedral_template.cpp
…
ntopo_dihedral_template.h
clang-format update
2022-04-23 13:08:11 -04:00
ntopo_improper_all.cpp
…
ntopo_improper_all.h
clang-format update
2022-04-23 13:08:11 -04:00
ntopo_improper_partial.cpp
…
ntopo_improper_partial.h
clang-format update
2022-04-23 13:08:11 -04:00
ntopo_improper_template.cpp
…
ntopo_improper_template.h
clang-format update
2022-04-23 13:08:11 -04:00
ntopo.cpp
…
ntopo.h
clang-format update
2022-04-23 13:08:11 -04:00
omp_compat.h
…
output.cpp
add get_dump_by_id() API that mirrors other recent additions
2022-05-12 14:48:03 -04:00
output.h
make Output::add_dump() return pointer to the created dump
2022-05-12 14:46:02 -04:00
pack.h
…
Package.sh
implement a "make no-installed" command
2022-05-06 13:35:21 -04:00
pair_born.cpp
…
pair_born.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_buck_coul_cut.cpp
…
pair_buck_coul_cut.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_buck.cpp
…
pair_buck.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_coul_cut.cpp
…
pair_coul_cut.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_coul_debye.cpp
…
pair_coul_debye.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_coul_dsf.cpp
…
pair_coul_dsf.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_coul_wolf.cpp
…
pair_coul_wolf.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_deprecated.cpp
enable and apply clang-format
2022-05-22 06:46:24 -04:00
pair_deprecated.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_hybrid_overlay.cpp
…
pair_hybrid_overlay.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_hybrid_scaled.cpp
silence compiler warnings
2022-04-23 07:35:18 -04:00
pair_hybrid_scaled.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_hybrid.cpp
programming style
2022-05-14 17:56:12 -04:00
pair_hybrid.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_cut_coul_cut.cpp
…
pair_lj_cut_coul_cut.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_cut.cpp
Merge branch 'develop' into region-lookup-refactor
2022-04-23 07:14:28 -04:00
pair_lj_cut.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_expand.cpp
…
pair_lj_expand.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_morse.cpp
…
pair_morse.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_soft.cpp
…
pair_soft.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_table.cpp
stop with detailed parser error message with incorrect potential tables
2022-05-28 04:45:52 -04:00
pair_table.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_yukawa.cpp
enable and apply clang-format
2022-05-20 06:51:36 -04:00
pair_yukawa.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_zbl_const.h
…
pair_zbl.cpp
…
pair_zbl.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_zero.cpp
enable and apply clang-format
2022-05-20 07:12:25 -04:00
pair_zero.h
clang-format update
2022-04-23 13:08:11 -04:00
pair.cpp
update indent
2022-05-04 17:50:34 -04:00
pair.h
clang-format update
2022-04-23 13:08:11 -04:00
platform.cpp
update windows version history
2022-05-29 02:01:21 -04:00
platform.h
change platform::mkdir() to create entire path like "mkdir -p"
2022-03-17 11:34:50 -04:00
pointers.h
…
potential_file_reader.cpp
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
potential_file_reader.h
add "rewind()" member function to Text and Potential file reader classes
2022-03-23 14:44:50 -04:00
procmap.cpp
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
procmap.h
clang-format update
2022-04-23 13:08:11 -04:00
Purge.list
update purge list with removed source files from MESSAGE package
2022-04-08 17:26:16 -04:00
random_mars.cpp
…
random_mars.h
clang-format update
2022-04-23 13:08:11 -04:00
random_park.cpp
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
random_park.h
clang-format update
2022-04-23 13:08:11 -04:00
rcb.cpp
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
rcb.h
…
read_data.cpp
join lines
2022-05-26 12:15:27 -04:00
read_data.h
clang-format update
2022-04-23 13:08:11 -04:00
read_dump.cpp
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
read_dump.h
clang-format update
2022-04-23 13:08:11 -04:00
read_restart.cpp
enable remap for restarting by default, add noremap option
2022-06-21 19:42:17 -04:00
read_restart.h
clang-format update
2022-04-23 13:08:11 -04:00
reader_native.cpp
more parsing updates
2022-03-30 07:38:33 -04:00
reader_native.h
clang-format update
2022-04-23 13:08:11 -04:00
reader_xyz.cpp
…
reader_xyz.h
clang-format update
2022-04-23 13:08:11 -04:00
reader.cpp
avoid file pointer leakage in dump reader base class.
2022-06-13 22:01:30 -04:00
reader.h
avoid file pointer leakage in dump reader base class.
2022-06-13 22:01:30 -04:00
region_block.cpp
…
region_block.h
clang-format update
2022-04-23 13:08:11 -04:00
region_cone.cpp
one more batch of clang-tidy fixes
2022-05-13 23:21:14 -04:00
region_cone.h
clang-format update
2022-04-23 13:08:11 -04:00
region_cylinder.cpp
one more batch of clang-tidy fixes
2022-05-13 23:21:14 -04:00
region_cylinder.h
clang-format update
2022-04-23 13:08:11 -04:00
region_deprecated.cpp
enable and apply clang-format
2022-05-22 06:46:24 -04:00
region_deprecated.h
clang-format update
2022-04-23 13:08:11 -04:00
region_ellipsoid.cpp
enable and apply clang-format
2022-04-27 18:35:44 -04:00
region_ellipsoid.h
add override to polymorph functions
2022-04-27 18:36:00 -04:00
region_intersect.cpp
add test for ellipsoid, check for special case of ellipsoid/prism
2022-05-03 11:02:01 -04:00
region_intersect.h
clang-format update
2022-04-23 13:08:11 -04:00
region_plane.cpp
…
region_plane.h
clang-format update
2022-04-23 13:08:11 -04:00
region_prism.cpp
…
region_prism.h
clang-format update
2022-04-23 13:08:11 -04:00
region_sphere.cpp
…
region_sphere.h
clang-format update
2022-04-23 13:08:11 -04:00
region_union.cpp
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
region_union.h
clang-format update
2022-04-23 13:08:11 -04:00
region.cpp
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
region.h
clang-format update
2022-04-23 13:08:11 -04:00
replicate.cpp
…
replicate.h
clang-format update
2022-04-23 13:08:11 -04:00
rerun.cpp
must set Output::next_dump_any to current step with rerun
2022-05-20 09:27:16 -04:00
rerun.h
clang-format update
2022-04-23 13:08:11 -04:00
reset_atom_ids.cpp
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
reset_atom_ids.h
clang-format update
2022-04-23 13:08:11 -04:00
reset_mol_ids.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
reset_mol_ids.h
clang-format update
2022-04-23 13:08:11 -04:00
respa.cpp
make force_clear() a public pure function in min.h and integrate.h
2022-05-04 12:30:17 -04:00
respa.h
make force_clear() a public pure function in min.h and integrate.h
2022-05-04 12:30:17 -04:00
run.cpp
…
run.h
clang-format update
2022-04-23 13:08:11 -04:00
set.cpp
Merge branch 'develop' into region-lookup-refactor
2022-04-22 22:11:41 -04:00
set.h
clang-format update
2022-04-23 13:08:11 -04:00
special.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
special.h
clang-format update
2022-04-23 13:08:11 -04:00
suffix.h
…
table_file_reader.cpp
enable and apply clang-format
2022-03-18 00:06:28 -04:00
table_file_reader.h
…
tabular_function.cpp
…
tabular_function.h
…
text_file_reader.cpp
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
text_file_reader.h
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
thermo.cpp
apply clang-format
2022-05-14 18:01:34 -04:00
thermo.h
clang-format update
2022-04-23 13:08:11 -04:00
timer.cpp
enable and apply clang-format
2022-03-18 00:06:28 -04:00
timer.h
clang-format update
2022-04-23 13:08:11 -04:00
tokenizer.cpp
enable and apply clang-format
2022-03-18 00:06:28 -04:00
tokenizer.h
…
universe.cpp
…
universe.h
clang-format update
2022-04-23 13:08:11 -04:00
update.cpp
remove NULL option for reset_timestep
2022-05-04 16:21:06 -04:00
update.h
implement set_time command
2022-05-03 13:15:52 -04:00
utils.cpp
apply clang-format
2022-05-14 18:01:34 -04:00
utils.h
remove invalid [[noreturn]] attribute
2022-04-25 16:23:48 -04:00
variable.cpp
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
variable.h
starting to add timer-style variable
2022-05-05 17:04:50 -06:00
velocity.cpp
…
velocity.h
clang-format update
2022-04-23 13:08:11 -04:00
verlet.cpp
fix bug when no other post_force fixes are defined
2022-04-22 17:10:56 -06:00
verlet.h
make force_clear() a public pure function in min.h and integrate.h
2022-05-04 12:30:17 -04:00
version.h
step version strings for the next patch release
2022-06-21 08:52:11 -04:00
write_coeff.cpp
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
write_coeff.h
clang-format update
2022-04-23 13:08:11 -04:00
write_data.cpp
…
write_data.h
clang-format update
2022-04-23 13:08:11 -04:00
write_dump.cpp
enable and apply clang-format
2022-05-22 07:04:35 -04:00
write_dump.h
clang-format update
2022-04-23 13:08:11 -04:00
write_restart.cpp
implement set_time command
2022-05-03 13:15:52 -04:00
write_restart.h
clang-format update
2022-04-23 13:08:11 -04:00