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b51c50294e3d209eba33d7010591738ecff9d38c
lammps/src
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Karl Hammond b51c50294e implemented create_atoms and encode_image_flags and unit tests for them; added IMGMASK and friends to extract_setting and unit tests for them; wrote documentation for them
2022-10-19 18:40:12 -05:00
..
ADIOS
avoid excess string copy in auto loops
2022-09-01 16:02:32 -04:00
AMOEBA
Merge branch 'develop' into fix-pair-dump-skip
2022-09-12 18:19:12 -04:00
ASPHERE
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
ATC
fixes from clang-tidy
2022-06-14 14:06:11 -04:00
AWPMD
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
BOCS
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
BODY
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
BPM
style changes
2022-09-23 05:47:41 -04:00
BROWNIAN
apply clang-format
2022-09-10 03:29:32 -04:00
CG-DNA
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
CG-SPICA
silence compiler warning
2022-08-18 06:35:01 -04:00
CLASS2
no need to include pair.h
2022-09-25 06:41:51 -04:00
COLLOID
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
COLVARS
change logic to make coverity scan happy
2022-09-23 06:12:56 -04:00
COMPRESS
apply clang-format
2022-09-10 03:29:32 -04:00
CORESHELL
adapt all users of FixStore to use FixStoreGlobal or FixStorePeratom
2022-08-04 11:33:14 -04:00
DEPEND
…
DIELECTRIC
Merge pull request #3482 from stanmoore1/slabcorr
2022-10-11 21:12:38 -04:00
DIFFRACTION
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -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
Found three remaining typos; I think we should be OK now
2022-08-13 17:31:03 -05:00
DPD-REACT
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
DPD-SMOOTH
avoid resource leak
2022-06-14 10:36:21 -04:00
DRUDE
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
EFF
make sure data is initialized
2022-09-22 13:05:32 -04:00
ELECTRODE
Fix undef var
2022-10-11 10:36:22 -06:00
EXTRA-COMPUTE
Fixed a few oversights and typos
2022-08-13 13:07:31 -05:00
EXTRA-DUMP
add support for writing a dump file footer
2022-06-17 15:53:04 -04:00
EXTRA-FIX
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
EXTRA-MOLECULE
no need to include pair.h
2022-09-25 06:41:51 -04:00
EXTRA-PAIR
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
FEP
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
fmt
disable assertion to avoid bogus warning from some compilers
2022-09-12 17:01:31 -04:00
GPU
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
GRANULAR
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
H5MD
apply clang-format
2022-09-10 03:29:32 -04:00
INTEL
Update INTEL package
2022-10-11 11:17:03 -06:00
INTERLAYER
apply clang-format
2022-09-10 03:29:32 -04:00
KIM
improve error messages
2022-09-27 20:55:55 -04:00
KOKKOS
Merge pull request #3488 from weinbe2/feature/tersoff-tune
2022-10-17 21:26:55 -04:00
KSPACE
Fix variable definition
2022-10-11 10:10:27 -06:00
LATBOLTZ
Updates to BibTeX syntax for anything that needed it that I caught and fixes to address Issue #2597
2022-08-13 04:51:54 -05:00
LATTE
small programming style updates
2022-09-13 06:31:49 -04:00
MACHDYN
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
MAKE
synchronize intel compiler flag tweaks with cmake, turn off one more warning
2022-10-08 10:54:33 -04:00
MANIFOLD
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
MANYBODY
Merge branch 'develop' into fix-pair-dump-skip
2022-09-12 18:19:12 -04:00
MC
fix memory leak and avoid uninitialized data access
2022-09-22 13:16:38 -04:00
MDI
apply clang-format
2022-09-09 15:22:16 -04:00
MEAM
whitespace
2022-08-23 14:27:03 -04:00
MESONT
apply clang-format
2022-09-10 03:29:32 -04:00
MGPT
fix typo
2022-08-05 07:21:11 -04:00
MISC
use morse interaction energy from bond style morse not pair style morse
2022-10-04 07:02:44 -04:00
ML-HDNNP
Updates to BibTeX syntax for anything that needed it that I caught and fixes to address Issue #2597
2022-08-13 04:51:54 -05:00
ML-IAP
silence compiler warnings
2022-09-27 13:20:25 -04:00
ML-PACE
use updated pace library and update include statements accordingly
2022-10-10 15:04:35 -04:00
ML-QUIP
update neighbor list requests and compute style lookups in machine learning packages
2022-03-09 06:49:07 -05:00
ML-RANN
apply clang-format
2022-09-10 03:29:32 -04:00
ML-SNAP
apply clang-format
2022-09-10 03:29:32 -04:00
MOFFF
clang-format update
2022-04-23 13:08:11 -04:00
MOLECULE
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
MOLFILE
simplify through using utils::strdup()
2022-07-27 19:49:31 -04:00
MPIIO
avoid excess string copy in auto loops
2022-09-01 16:02:32 -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
remove unused NEWTON_PAIR template argument
2022-09-23 06:01:25 -04:00
OPT
Fixed a few oversights and typos
2022-08-13 13:07:31 -05:00
ORIENT
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
PERI
Updates to BibTeX syntax for anything that needed it that I caught and fixes to address Issue #2597
2022-08-13 04:51:54 -05:00
PHONON
Updates to BibTeX syntax for anything that needed it that I caught and fixes to address Issue #2597
2022-08-13 04:51:54 -05:00
PLUGIN
apply clang-format
2022-09-10 03:29:32 -04:00
PLUMED
no if statement required before delete[]
2022-04-10 19:55:24 -04:00
POEMS
auto loop optimizations
2022-09-10 03:07:28 -04:00
PTM
Fixed remaining BibTeX entries, checked all entries in issue #2597
2022-08-13 13:45:39 -05:00
PYTHON
Rename mliap_unifiedpy.pyx to mliap_unified_couple.pyx, fix references
2022-09-01 02:57:48 -06:00
QEQ
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
QMMM
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
QTB
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
REACTION
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
REAXFF
move pointer initialization to initializer list. modernize error messages.
2022-10-08 11:33:38 -04:00
REPLICA
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
RIGID
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
SCAFACOS
clang-format update
2022-04-23 13:08:11 -04:00
SHOCK
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
SMTBQ
silence compiler warnings
2022-08-12 17:13:44 -04:00
SPH
"stringify" and "vectorize" processing of per-atom attributs in AtomVec classes
2022-04-14 11:06:10 -04:00
SPIN
simplify/modernize
2022-09-26 13:38:35 -04:00
SRD
apply clang-format
2022-09-10 03:29:32 -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
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
VORONOI
clang-format update
2022-04-23 13:08:11 -04:00
VTK
adapt all users of FixStore to use FixStoreGlobal or FixStorePeratom
2022-08-04 11:33:14 -04:00
YAFF
clang-format update
2022-04-23 13:08:11 -04:00
.clang-format
…
.gitignore
added mesocnt styles to .gitignore
2022-08-30 10:18:00 +01:00
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
apply clang-format
2022-09-10 03:29:32 -04:00
angle.h
Merge branch 'develop' into amoeba-ak
2022-05-28 05:24:02 -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
clang-tidy fixes
2022-09-10 03:18:06 -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
recover non-labelmap functionality with Kokkos. Error out when maps are used with Kokkos
2022-09-10 12:50:45 -04:00
atom_vec.h
recover non-labelmap functionality with Kokkos. Error out when maps are used with Kokkos
2022-09-10 12:50:45 -04:00
atom.cpp
avoid null pointer dereference
2022-09-22 13:21:54 -04:00
atom.h
apply clang-format
2022-09-10 03:29:32 -04:00
balance.cpp
adapt all users of FixStore to use FixStoreGlobal or FixStorePeratom
2022-08-04 11:33:14 -04:00
balance.h
adapt all users of FixStore to use FixStoreGlobal or FixStorePeratom
2022-08-04 11:33:14 -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
Adding extra property vector to bonds
2022-06-06 10:10:43 -06:00
bond_hybrid.h
Adding extra property vector to bonds
2022-06-06 10:10:43 -06:00
bond_zero.cpp
…
bond_zero.h
clang-format update
2022-04-23 13:08:11 -04:00
bond.cpp
Restarting additional BPM settings, adding virial contributions from tangential bonds
2022-08-30 13:25:36 -06:00
bond.h
Restarting additional BPM settings, adding virial contributions from tangential bonds
2022-08-30 13:25:36 -06:00
change_box.cpp
improve error messages in change_box,create_box,domain,input,lattice and neighbor.cpp
2022-08-18 11:22:36 +08:00
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
fix logic error introduced in PR #3408
2022-08-27 10:23:58 -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
convert more styles to use new neighbor list request API, apply clang-format
2022-03-05 21:44:45 -05:00
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
apply clang-format
2022-09-10 03:29:32 -04:00
compute_angmom_chunk.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_bond_local.cpp
Updating error messages, small changes to doc
2022-09-03 16:44:21 -06:00
compute_bond_local.h
Adding extra property vector to bonds
2022-06-06 10:10:43 -06:00
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
apply clang-format
2022-09-10 03:29:32 -04:00
compute_centroid_stress_atom.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_chunk_atom.cpp
make sure to always look up the region to avoid null pointer dereference
2022-10-01 13:35:02 -04:00
compute_chunk_atom.h
adapt all users of FixStore to use FixStoreGlobal or FixStorePeratom
2022-08-04 11:33:14 -04:00
compute_chunk_spread_atom.cpp
convert compute chunk/spread/atom
2022-09-30 21:42:04 -04:00
compute_chunk_spread_atom.h
convert compute chunk/spread/atom
2022-09-30 21:42:04 -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
convert more styles to use new neighbor list request API, apply clang-format
2022-03-05 21:44:45 -05:00
compute_cna_atom.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_com_chunk.cpp
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -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
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -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
adapt all users of FixStore to use FixStoreGlobal or FixStorePeratom
2022-08-04 11:33:14 -04:00
compute_displace_atom.h
adapt all users of FixStore to use FixStoreGlobal or FixStorePeratom
2022-08-04 11:33:14 -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
rename forward communication functions for pair, fix, compute, and dump
2022-02-21 21:15:10 -05:00
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
convert more styles to use new neighbor list request API, apply clang-format
2022-03-05 21:44:45 -05:00
compute_group_group.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_gyration_chunk.cpp
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -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
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -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
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
compute_msd_chunk.h
adapt all users of FixStore to use FixStoreGlobal or FixStorePeratom
2022-08-04 11:33:14 -04:00
compute_msd.cpp
improved some error messages in compute_msd,fix_indent and fix_nh.cpp
2022-08-15 10:51:29 +08:00
compute_msd.h
adapt all users of FixStore to use FixStoreGlobal or FixStorePeratom
2022-08-04 11:33:14 -04:00
compute_omega_chunk.cpp
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -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
small tweaks
2022-08-09 14:47:58 -04:00
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
change energy tally during minimize
2022-06-17 05:44:43 -04:00
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
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
compute_pressure.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_property_atom.cpp
correcting memory issue in SPIN/compute_spin.cpp
2022-09-21 09:34:30 +02:00
compute_property_atom.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_property_chunk.cpp
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
compute_property_chunk.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_property_local.cpp
convert more styles to use new neighbor list request API, apply clang-format
2022-03-05 21:44:45 -05:00
compute_property_local.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_rdf.cpp
adapt some more styles to use the new neighbor list request API
2022-03-08 15:27:37 -05:00
compute_rdf.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_reduce_chunk.cpp
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -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
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -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
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
compute_torque_chunk.h
clang-format update
2022-04-23 13:08:11 -04:00
compute_vacf.cpp
adapt all users of FixStore to use FixStoreGlobal or FixStorePeratom
2022-08-04 11:33:14 -04:00
compute_vacf.h
adapt all users of FixStore to use FixStoreGlobal or FixStorePeratom
2022-08-04 11:33:14 -04:00
compute_vcm_chunk.cpp
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -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
apply clang-format
2022-09-10 03:29:32 -04:00
create_atoms.h
apply clang-format
2022-09-10 03:29:32 -04:00
create_bonds.cpp
re-initialize neighbor lists at end to clear out the occasional list entry
2022-08-28 11:38:01 -04:00
create_bonds.h
clang-format update
2022-04-23 13:08:11 -04:00
create_box.cpp
apply clang-format
2022-09-10 03:29:32 -04:00
create_box.h
clang-format update
2022-04-23 13:08:11 -04:00
delete_atoms.cpp
apply clang-format
2022-09-10 03:29:32 -04:00
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
Correctly handle the dependency of pair style (and fix) srp/react on the MC package
2022-07-20 17:01:44 -04:00
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
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
displace_atoms.h
clang-format update
2022-04-23 13:08:11 -04:00
domain.cpp
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
domain.h
clang-format update
2022-04-23 13:08:11 -04:00
dump_atom.cpp
clear custom keywords when default column names change with dump_modify scale or image
2022-09-10 04:54:09 -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
avoid excess string copy in auto loops
2022-09-01 16:02:32 -04:00
dump_custom.h
adapt all users of FixStore to use FixStoreGlobal or FixStorePeratom
2022-08-04 11:33:14 -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
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
dump_image.h
clang-format update
2022-04-23 13:08:11 -04:00
dump_local.cpp
Fixing estimated r0 on restart, other small edits
2022-09-03 15:33:29 -06:00
dump_local.h
apply clang-format
2022-09-10 03:29:32 -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
Merge branch 'develop' into fix-pair-dump-skip
2022-09-12 18:19:12 -04:00
dump.h
format
2022-09-25 06:41:37 -04:00
error.cpp
Use utils::flush_buffers() in error.cpp and thermo.cpp
2022-02-04 18:00:47 -05:00
error.h
use make_format_args() instead of make_args_checked() (removed in v9)
2022-08-04 21:59:37 -04:00
exceptions.h
Apply override to more classes
2022-01-21 16:58:32 -05:00
Fetch.sh
…
file_writer.h
Apply override to Pair classes
2022-01-21 16:13:49 -05:00
finish.cpp
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
finish.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_adapt.cpp
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
fix_adapt.h
adapt all users of FixStore to use FixStoreGlobal or FixStorePeratom
2022-08-04 11:33:14 -04:00
fix_addforce.cpp
improved error messages in fix_addforce,fix_indent,fix_setforce,fix_temp_rescale,fix_wall_reflect and thermo.cpp
2022-08-16 20:33:22 +08:00
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
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -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
silence compiler warning
2022-10-03 15:14:54 -04:00
fix_ave_time.h
refactor fix ave/time to use array of struct
2022-10-02 14:48:53 -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
adapt all users of FixStore to use FixStoreGlobal or FixStorePeratom
2022-08-04 11:33:14 -04:00
fix_balance.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_bond_history.cpp
Removing junk copied during write_data
2022-06-13 12:46:29 -06:00
fix_bond_history.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_box_relax.cpp
modernize accessors and error handling in fixes box/relax and spring/chunk
2022-09-02 05:42:35 -04:00
fix_box_relax.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_deform.cpp
auto loop optimizations
2022-09-10 03:07:28 -04:00
fix_deform.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_deposit.cpp
simplify Molecule::check_attributes()
2022-08-13 16:56:53 -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
apply include statement updates suggested by running IWYU
2022-02-13 19:39:15 -05:00
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
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -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
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -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
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
fix_indent.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_langevin.cpp
modernize fixes langevin, press/berendsen, temp/berendsen, temp/rescale
2022-08-17 06:57:38 -04:00
fix_langevin.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_lineforce.cpp
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -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
Remove files from other branch.
2022-06-17 14:16:03 -06:00
fix_move.h
Remove files from other branch.
2022-06-17 14:16:03 -06:00
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
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -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
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
fix_nve_limit.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_nve_noforce.cpp
improve error message on fix_nve_noforce
2022-09-02 21:47:56 -04:00
fix_nve_noforce.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_nve_sphere.cpp
fix trailing whitespace
2022-09-02 22:00:04 -04:00
fix_nve_sphere.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_nve.cpp
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
fix_nve.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_nvt_sllod.cpp
address possible initialization issues reported by coverity scan
2022-09-22 10:34:23 -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_pair.cpp
fix_pair.h/cpp: remove modify_param(int, char **)
2022-10-03 19:47:02 +02:00
fix_pair.h
fix_pair.h/cpp: remove modify_param(int, char **)
2022-10-03 19:47:02 +02:00
fix_planeforce.cpp
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
fix_planeforce.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_press_berendsen.cpp
modernize fixes langevin, press/berendsen, temp/berendsen, temp/rescale
2022-08-17 06:57:38 -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
fixing merge conflicts
2022-09-15 14:49:21 -06:00
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
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -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
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
fix_restrain.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_setforce.cpp
improved error messages in fix_addforce,fix_indent,fix_setforce,fix_temp_rescale,fix_wall_reflect and thermo.cpp
2022-08-16 20:33:22 +08:00
fix_setforce.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_spring_chunk.cpp
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
fix_spring_chunk.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_spring_self.cpp
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
fix_spring_self.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_spring.cpp
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
fix_spring.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_store_force.cpp
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
fix_store_force.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_store_global.cpp
fix off-by-one bugs, improve error messages
2022-08-04 12:27:26 -04:00
fix_store_global.h
split fix STORE into fix STORE/GLOBAL and fix STORE/PERATOM
2022-08-04 06:43:15 -04:00
fix_store_local.cpp
rename fix STORE_LOCAL to STORE/LOCAL for consistency
2022-08-05 02:57:38 -04:00
fix_store_local.h
rename fix STORE_LOCAL to STORE/LOCAL for consistency
2022-08-05 02:57:38 -04:00
fix_store_peratom.cpp
fix off-by-one bugs, improve error messages
2022-08-04 12:27:26 -04:00
fix_store_peratom.h
silence compiler warnings about unused variables
2022-08-06 19:59:37 -04:00
fix_store_state.cpp
…
fix_store_state.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_temp_berendsen.cpp
modernize fixes langevin, press/berendsen, temp/berendsen, temp/rescale
2022-08-17 06:57:38 -04:00
fix_temp_berendsen.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_temp_rescale.cpp
Merge branch 'refactor-find-xxx' of github.com:akohlmey/lammps into refactor-find-xxx
2022-08-17 15:52:02 -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
Merge branch 'BPM' of github.com:jtclemm/lammps into BPM
2022-09-21 15:28:35 -06:00
fix_update_special_bonds.h
Adding methods needed to efficiently create bonds
2022-08-30 10:58:55 -06:00
fix_vector.cpp
remove unused enums
2022-10-02 14:48:17 -04:00
fix_vector.h
modernize fix vector
2022-08-16 22:56:29 -04:00
fix_viscous.cpp
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -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
Apply override to Fix classes
2022-01-21 14:45:53 -05:00
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
Improved fix wall/reflect changes
2022-08-17 08:38:43 +08:00
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
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -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
update {fmt} library to version 9.0.0
2022-08-04 22:06:37 -04:00
fmtlib_os.cpp
update {fmt} library to version 9.0.0
2022-08-04 22:06:37 -04:00
force.cpp
apply clang-format
2022-09-10 03:29:32 -04:00
force.h
Merge remote-tracking branch 'github/develop' into amoeba-ak
2022-04-28 20:08:18 -04:00
gridcomm.cpp
more changes to sync with new templated GridComm
2022-04-18 17:52:18 -06:00
gridcomm.h
more changes to sync with new templated GridComm
2022-04-18 17:52:18 -06:00
group.cpp
modernize and simplify
2022-08-11 03:45:36 -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
apply clang-format
2022-09-10 03:29:32 -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
add Atom::get_style() method
2022-08-27 16:13:00 -04:00
info.h
clang-format update
2022-04-23 13:08:11 -04:00
input.cpp
Merge pull request #3477 from stanmoore1/kk_bugfixes
2022-10-10 17:27:47 -04:00
input.h
replace Input::readtype() with utils::expand_type()
2022-09-05 06:16:18 -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
ELECTRODE package
2022-02-10 11:33:38 +01:00
kspace.h
apply clang-format
2022-05-14 18:01:34 -04:00
label_map.cpp
fix logic bug
2022-09-04 17:43:20 -04:00
label_map.h
apply clang-format
2022-09-10 03:29:32 -04:00
lammps.cpp
handle the case of using -pk pair/only on
2022-10-08 10:33:08 -04:00
lammps.h
apply clang-format
2022-09-10 03:29:32 -04:00
lammpsplugin.h
…
lattice.cpp
Merge branch 'improve-errors' of github.com:crackboy88/lammps into improve-errors
2022-08-18 21:09:27 +08:00
lattice.h
clang-format update
2022-04-23 13:08:11 -04:00
library.cpp
implemented create_atoms and encode_image_flags and unit tests for them; added IMGMASK and friends to extract_setting and unit tests for them; wrote documentation for them
2022-10-19 18:40:12 -05:00
library.h
update comments about which files to keep synchronized for consistency
2022-10-03 09:22:28 -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
Merge branch 'develop' into type-labels
2022-08-08 17:16:50 -04:00
lmptype.h
Fix noalias definition so that it compiles with nvc++
2022-09-10 13:28:25 +03:00
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
add utility to detect pending version tags in .. versionadded/changed::
2022-09-25 03:51:54 -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
apply clang-format
2022-09-10 03:29:32 -04:00
memory.cpp
…
memory.h
Merge remote-tracking branch 'github/develop' into amoeba-ak
2022-04-28 20:08:18 -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
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -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
apply clang-format
2022-09-10 03:29:32 -04:00
minimize.h
clang-format update
2022-04-23 13:08:11 -04:00
modify.cpp
apply clang-format
2022-09-10 03:29:32 -04:00
modify.h
apply clang-format
2022-05-14 18:01:34 -04:00
molecule.cpp
avoid ambiguous variable override with due to for scoping
2022-09-12 16:27:54 -04:00
molecule.h
simplify Molecule::check_attributes()
2022-08-13 16:56:53 -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
Fix logic issue
2022-07-11 09:04:51 -06:00
neigh_list.h
Add pair_modify option to allow separate cutoffs for each neigh list with pair hybrid/overlay
2022-07-07 16:48:03 -06:00
neigh_request.cpp
remove unused NeighRequest member variable index
2022-09-22 11:32:14 -04:00
neigh_request.h
remove unused NeighRequest member variable index
2022-09-22 11:32:14 -04:00
neighbor.cpp
remove unused NeighRequest member variable index
2022-09-22 11:32:14 -04:00
neighbor.h
fixing merge conflicts
2022-09-15 14:49:21 -06:00
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_trim.cpp
apply clang-format
2022-09-10 03:29:32 -04:00
npair_halffull_newtoff_trim.h
Add pair_modify option to allow separate cutoffs for each neigh list with pair hybrid/overlay
2022-07-07 16:48:03 -06:00
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_trim.cpp
Whitespace
2022-07-08 10:04:33 -06:00
npair_halffull_newton_trim.h
Add pair_modify option to allow separate cutoffs for each neigh list with pair hybrid/overlay
2022-07-07 16:48:03 -06:00
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_trim.cpp
apply clang-format
2022-09-10 03:29:32 -04:00
npair_trim.h
Add pair_modify option to allow separate cutoffs for each neigh list with pair hybrid/overlay
2022-07-07 16:48:03 -06:00
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
Adding methods needed to efficiently create bonds
2022-08-30 10:58:55 -06:00
ntopo.h
Adding methods needed to efficiently create bonds
2022-08-30 10:58:55 -06:00
omp_compat.h
…
output.cpp
whitespace
2022-09-09 12:48:14 -04:00
output.h
add get_dump_by_index() function
2022-08-11 09:46:22 -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
update neighbor list requests with default settings
2022-03-08 06:34:27 -05:00
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
update neighbor list requests with default settings
2022-03-08 06:34:27 -05:00
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
update neighbor list requests with default settings
2022-03-08 06:34:27 -05:00
pair_coul_dsf.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_coul_wolf.cpp
update neighbor list requests with default settings
2022-03-08 06:34:27 -05:00
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
apply clang-format
2022-09-10 03:29:32 -04:00
pair_hybrid_scaled.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_hybrid.cpp
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
pair_hybrid.h
apply clang-format
2022-09-10 03:29:32 -04:00
pair_lj_cut_coul_cut.cpp
update neighbor list requests with default settings
2022-03-08 06:34:27 -05:00
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
update neighbor list requests with default settings
2022-03-08 06:34:27 -05:00
pair_zbl.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_zero.cpp
refactor for simpler flow of control. apply clang-format.
2022-10-03 16:31:23 -04:00
pair_zero.h
refactor for simpler flow of control. apply clang-format.
2022-10-03 16:31:23 -04:00
pair.cpp
correct pair coeff mixing diagnostic for CLASS2 pair styles
2022-08-28 05:55:33 -04:00
pair.h
Merge branch 'develop' into fix-pair-dump-skip
2022-09-12 18:19:12 -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
updated .gitignore and Purge.list, and author info, and added URL to the SPICA web.
2022-07-11 11:38:31 +09:00
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
apply clang-format
2022-09-10 03:29:32 -04:00
read_data.h
Merge branch 'develop' into type-labels
2022-08-22 10:45:48 -04:00
read_dump.cpp
add option to read_dump that prevents resetting the timestep
2022-07-10 05:00:03 -04:00
read_dump.h
add option to read_dump that prevents resetting the timestep
2022-07-10 05:00:03 -04:00
read_restart.cpp
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -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
small tweaks
2022-08-09 14:47:58 -04:00
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
improved error messages in a bunch of region commands
2022-08-15 15:04:18 -04:00
region_block.h
clang-format update
2022-04-23 13:08:11 -04:00
region_cone.cpp
whitespace fixes
2022-08-15 21:48:01 -04:00
region_cone.h
clang-format update
2022-04-23 13:08:11 -04:00
region_cylinder.cpp
whitespace fixes
2022-08-15 21:48:01 -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
improved error messages in a bunch of region commands
2022-08-15 15:04:18 -04:00
region_ellipsoid.h
add override to polymorph functions
2022-04-27 18:36:00 -04:00
region_intersect.cpp
apply clang-format
2022-09-10 03:29:32 -04:00
region_intersect.h
clang-format update
2022-04-23 13:08:11 -04:00
region_plane.cpp
improved error messages in a bunch of region commands
2022-08-15 15:04:18 -04:00
region_plane.h
clang-format update
2022-04-23 13:08:11 -04:00
region_prism.cpp
improved error messages in a bunch of region commands
2022-08-15 15:04:18 -04:00
region_prism.h
clang-format update
2022-04-23 13:08:11 -04:00
region_sphere.cpp
improved error messages in a bunch of region commands
2022-08-15 15:04:18 -04:00
region_sphere.h
clang-format update
2022-04-23 13:08:11 -04:00
region_union.cpp
apply clang-format
2022-09-10 03:29:32 -04:00
region_union.h
clang-format update
2022-04-23 13:08:11 -04:00
region.cpp
apply clang-format
2022-09-10 03:29:32 -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
improve error messages in run and variable.cpp
2022-08-25 11:09:21 +08:00
run.h
clang-format update
2022-04-23 13:08:11 -04:00
set.cpp
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
set.h
clang-format update
2022-04-23 13:08:11 -04:00
special.cpp
recover non-labelmap functionality with Kokkos. Error out when maps are used with Kokkos
2022-09-10 12:50:45 -04:00
special.h
apply clang-format
2022-09-10 03:29:32 -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
Apply override to FileReader classes
2022-01-20 17:49:23 -05:00
tabular_function.cpp
make consistent
2022-01-22 16:33:44 -05:00
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
avoid excess string copy in auto loops
2022-09-01 16:02:32 -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
add a more specific example to explain how values are rejected and how atoi() fails
2022-02-14 15:52:33 -05:00
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
portability improvement
2022-09-30 09:02:14 -04:00
utils.h
new utility function "utils::expand_type" to convert type labels to numeric strings
2022-09-05 05:45:31 -04:00
variable.cpp
better checking for valid data for format style variables
2022-09-30 15:06:25 -04:00
variable.h
rename variable special function to retrieve types for labels to label2type()
2022-09-06 18:56:00 -04:00
velocity.cpp
improved some error messages in velocity.cpp and dump.cpp
2022-08-13 19:10:57 +08:00
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
update versions strings for the next patch release
2022-09-14 16:29:10 -04:00
write_coeff.cpp
improve error messages
2022-09-11 22:10:50 -04:00
write_coeff.h
clang-format update
2022-04-23 13:08:11 -04:00
write_data.cpp
properly initialize Atom class member and avoid side effects during write data
2022-09-11 22:11:22 -04:00
write_data.h
Merge branch 'develop' into type-labels
2022-08-08 17:16:50 -04:00
write_dump.cpp
improve error messages
2022-09-11 22:10:50 -04:00
write_dump.h
clang-format update
2022-04-23 13:08:11 -04:00
write_restart.cpp
improve error messages
2022-09-10 19:47:28 -04:00
write_restart.h
clang-format update
2022-04-23 13:08:11 -04:00