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c28869124b25a7ac78d026233687af9a67b4a36d
lammps/src
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Axel Kohlmeyer c28869124b don't truncate cuberoot to single precision
2025-06-28 02:22:09 -04:00
..
ADIOS
flag some more compatible time and out-of-bounds errors with errorurl()s
2025-03-20 06:16:59 -04:00
AMOEBA
use qualified auto
2025-06-24 22:48:31 -04:00
APIP
make use of override consistent
2025-06-24 22:48:44 -04:00
ASPHERE
convert remaining errors to print coeff status
2025-03-16 06:03:23 -04:00
ATC
add package removal warnings and GNU make deprecation warnings
2024-09-18 15:43:56 -04:00
AWPMD
update all simple coeff messages
2025-02-03 12:13:52 -07:00
BOCS
fully unroll loop
2025-06-25 06:58:15 -04:00
BODY
use qualified auto
2025-06-24 23:19:57 -04:00
BPM
use using instead of typedef
2025-06-24 23:51:59 -04:00
BROWNIAN
fix minor issues
2025-01-16 21:22:41 -05:00
CG-DNA
use qualified auto
2025-06-26 14:49:56 -04:00
CG-SPICA
use explicit typecase in coulomb table lookup in a few more cases
2025-06-25 07:28:05 -04:00
CLASS2
use qualified auto
2025-06-26 01:06:27 -04:00
COLLOID
correctly apply override
2025-06-24 23:28:32 -04:00
COLVARS
modernize in colvars package
2025-06-25 23:11:26 -04:00
COMPRESS
deprecate COMPRESS and VTK package from GNU build
2024-09-18 16:22:34 -04:00
CORESHELL
use C++11 style initializer
2025-06-25 23:19:08 -04:00
DEPEND
…
DIELECTRIC
use utils::inumeric() for integers and use qualified auto
2025-06-25 23:16:17 -04:00
DIFFRACTION
small corrections in the DIFFRACTION package, mostly cosmetic
2024-09-02 06:26:27 -04:00
DIPOLE
add FLERR as first argument to Domain::minimum_image() and Domain::minimum_image_big()
2025-05-31 02:28:53 -04:00
DPD-BASIC
Merge pull request #4501 from lammps/errors-more-cleanup
2025-03-25 17:52:08 -04:00
DPD-MESO
fix up uses of errorurl(21)
2025-03-20 23:12:21 -04:00
DPD-REACT
move typecast to the proper position to avoid implicit type conversion
2025-06-25 07:14:46 -04:00
DPD-SMOOTH
update all simple coeff messages
2025-02-03 12:13:52 -07:00
DRUDE
move typecast to the proper position to avoid implicit type conversion
2025-06-25 07:14:46 -04:00
EFF
update all simple coeff messages
2025-02-03 12:13:52 -07:00
ELECTRODE
silence compiler warnings
2025-06-27 23:57:37 -04:00
EXTRA-COMMAND
remove preliminary (and broken) code for creating planes and update docs, so the PR can be merged
2025-02-13 15:32:36 -05:00
EXTRA-COMPUTE
fix minimum image bug detected by GitHub Copilot
2025-05-31 23:34:41 -04:00
EXTRA-DUMP
plug memory leak detected by coverity scan
2025-04-04 03:39:39 -04:00
EXTRA-FIX
add missing overrides and format them consistently
2025-06-24 23:52:59 -04:00
EXTRA-MOLECULE
add FLERR as first argument to Domain::minimum_image() and Domain::minimum_image_big()
2025-05-31 02:28:53 -04:00
EXTRA-PAIR
remove one more implicit truncation of precision. update unit test again.
2025-06-28 02:06:49 -04:00
FEP
also print pair coeff setflag status when not all pair coeffs are set
2025-03-15 21:16:07 -04:00
fmt
avoid problems with consteval
2025-05-29 23:43:02 -04:00
GPU
move typecast to the proper position to avoid implicit type conversion
2025-06-25 07:14:46 -04:00
GRANULAR
be paranoid about invalid molecule templates
2025-06-27 22:47:50 -04:00
H5MD
replace atoi() with std::stoi()
2024-07-30 21:50:44 -04:00
INTEL
must revert changes due to broken GCC in Rocky/CentOS/RHEL 8.x
2025-06-25 06:48:16 -04:00
INTERLAYER
fix whitespace issues
2025-04-09 17:45:54 -04:00
KIM
add explanations for "before/after simulation box is defined" errors
2025-03-21 20:30:47 -04:00
KOKKOS
make cast to double precision explicit
2025-06-28 02:17:25 -04:00
KSPACE
make cast to double precision explicit
2025-06-28 02:17:25 -04:00
LATBOLTZ
used .data() to access underlying raw data of container
2025-06-25 20:22:30 -04:00
LEPTON
add missing overrides and format them consistently
2025-06-24 23:52:59 -04:00
MACHDYN
memory is accumulated in doubles not ints
2025-06-27 22:38:48 -04:00
MAKE
Merge branch 'develop' into cmake-cpp-std-deprecation
2025-01-12 21:47:02 -05:00
MANIFOLD
formatting
2025-06-25 00:17:30 -04:00
MANYBODY
avoid float/double conversions but convert directly to double
2025-06-25 18:41:08 -04:00
MC
replace static_cast<int>(val + 0.5) with C++11's std::lround()
2025-06-23 23:07:13 -04:00
MDI
add FLERR as first argument to Domain::minimum_image() and Domain::minimum_image_big()
2025-05-31 02:28:53 -04:00
MEAM
update all simple coeff messages
2025-02-03 12:13:52 -07:00
MESONT
add FLERR as first argument to Domain::minimum_image() and Domain::minimum_image_big()
2025-05-31 02:28:53 -04:00
MGPT
update all simple coeff messages
2025-02-03 12:13:52 -07:00
MISC
use nullptr instead of NULL
2025-06-25 00:31:44 -04:00
ML-HDNNP
update all simple coeff messages
2025-02-03 12:13:52 -07:00
ML-IAP
fix typo
2025-06-27 23:27:44 -04:00
ML-PACE
apply clang-format
2025-06-28 02:01:32 -04:00
ML-POD
avoid unnecessary string copies as parameters
2025-06-25 23:51:22 -04:00
ML-QUIP
update all simple coeff messages
2025-02-03 12:13:52 -07:00
ML-RANN
merge 'develop'
2025-02-13 17:13:28 -05:00
ML-SNAP
also print pair coeff setflag status when not all pair coeffs are set
2025-03-15 21:16:07 -04:00
ML-UF3
eliminate compiler warnings
2025-06-22 18:12:20 -04:00
MOFFF
add FLERR as first argument to Domain::minimum_image() and Domain::minimum_image_big()
2025-05-31 02:28:53 -04:00
MOLECULE
add FLERR as first argument to Domain::minimum_image() and Domain::minimum_image_big()
2025-05-31 02:28:53 -04:00
MOLFILE
add missing overrides and format them consistently
2025-06-24 23:52:59 -04:00
NETCDF
MPI bugfix for dump netcdf from Paul Coffman
2025-01-08 21:18:03 -05:00
nlohmann
add new header, json_fwd.h with forward declarations for using headers
2025-05-24 22:17:34 -04:00
OPENMP
modernize. turn static inline into just inline
2025-06-27 23:58:11 -04:00
OPT
more accurate processing of coulomb tables through explicit type casts
2025-06-27 21:47:53 -04:00
ORIENT
…
PERI
add FLERR as first argument to Domain::minimum_image() and Domain::minimum_image_big()
2025-05-31 02:28:53 -04:00
PHONON
add FLERR as first argument to Domain::minimum_image() and Domain::minimum_image_big()
2025-05-31 02:28:53 -04:00
PLUGIN
add missing comment
2025-06-11 04:05:41 -04:00
PLUMED
Merge branch 'develop' into cmake-cpp-std-deprecation
2025-01-12 21:47:02 -05:00
POEMS
add package removal warnings and GNU make deprecation warnings
2024-09-18 15:43:56 -04:00
PTM
restore compilation without -DNDEBUG
2025-06-22 18:40:58 -04:00
PYTHON
simplify by returning new variable index in creator function and avoid calling finder
2025-06-13 04:37:09 -04:00
QEQ
add explanations for "before/after simulation box is defined" errors
2025-03-21 20:30:47 -04:00
QMMM
…
QTB
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
REACTION
Merge branch 'develop' into bugfix/bond-react-peratom-mass
2025-06-13 16:39:44 +02:00
REAXFF
follow LAMMPS programming style more closely
2025-06-25 18:41:26 -04:00
REPLICA
add missing overrides
2025-06-25 00:31:33 -04:00
RHEO
Merge remote-tracking branch 'github/develop' into static-analysis-updates
2025-06-25 11:20:44 -04:00
RIGID
remove dead code
2025-06-15 05:40:39 -04:00
SCAFACOS
…
SHOCK
make coverity scan happy
2025-01-18 11:54:48 -05:00
SMTBQ
also print pair coeff setflag status when not all pair coeffs are set
2025-03-15 21:16:07 -04:00
SPH
fix up uses of errorurl(21)
2025-03-20 23:12:21 -04:00
SPIN
add explanations for "before/after simulation box is defined" errors
2025-03-21 20:30:47 -04:00
SRD
update a few more rounding cases with std::lround()
2025-06-23 23:17:14 -04:00
STUBS
fix typo
2025-03-07 12:05:38 -05:00
TALLY
add errorurl(11) with explanation to "Energy/Stess was not tallied by pair style"
2025-03-21 19:57:57 -04:00
UEF
don't truncate cuberoot to single precision
2025-06-28 02:22:09 -04:00
VORONOI
remove undocumented and unused define and related unused array
2025-05-29 06:30:15 -04:00
VTK
add some more missing errorurl() calls and error pointers
2025-03-20 22:45:01 -04:00
YAFF
use explicit typecase in coulomb table lookup in a few more cases
2025-06-25 07:28:05 -04:00
.clang-format
…
.gitignore
Merge pull request #4543 from d-immel/apip
2025-06-16 15:56:12 -04:00
accelerator_kokkos.h
Fix issues in KOKKOS package
2024-12-03 16:20:34 -08:00
accelerator_omp.h
add missing overrides
2025-06-25 00:31:33 -04:00
angle_deprecated.cpp
…
angle_deprecated.h
…
angle_hybrid.cpp
support angle style hybrid with fix adapt
2024-09-16 21:21:20 -04:00
angle_hybrid.h
support angle style hybrid with fix adapt
2024-09-16 21:21:20 -04:00
angle_write.cpp
add explanations for "before/after simulation box is defined" errors
2025-03-21 20:30:47 -04:00
angle_write.h
apply clang-format
2024-10-06 00:25:53 -04:00
angle_zero.cpp
add url to angle_coeff messages
2025-02-10 09:49:53 -07:00
angle_zero.h
…
angle.cpp
fix out-of-bounds initialization for cvatom array
2025-06-17 17:02:00 -04:00
angle.h
apply clang-format
2024-10-06 00:25:53 -04:00
arg_info.cpp
…
arg_info.h
…
atom_map.cpp
…
atom_map.h
…
atom_masks.h
…
atom_vec_atomic.cpp
…
atom_vec_atomic.h
…
atom_vec_body.cpp
revert double adding of body info in create_atoms
2025-06-20 08:07:17 -04:00
atom_vec_body.h
support creating body particles from molecule templates in create_atoms
2025-06-20 07:31:58 -04:00
atom_vec_charge.cpp
…
atom_vec_charge.h
…
atom_vec_ellipsoid.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
atom_vec_ellipsoid.h
…
atom_vec_hybrid.cpp
…
atom_vec_hybrid.h
…
atom_vec_line.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
atom_vec_line.h
…
atom_vec_sphere.cpp
…
atom_vec_sphere.h
…
atom_vec_tri.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
atom_vec_tri.h
…
atom_vec.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
atom_vec.h
apply clang-format
2024-07-22 23:58:10 -04:00
atom.cpp
make added comments consistent and consistently formatted
2025-06-12 22:31:33 -04:00
atom.h
Merge remote-tracking branch 'github/develop' into apip
2025-06-12 22:27:03 -04:00
balance.cpp
add explanations for "before/after simulation box is defined" errors
2025-03-21 20:30:47 -04:00
balance.h
…
body.cpp
…
body.h
…
bond_deprecated.cpp
…
bond_deprecated.h
…
bond_hybrid.cpp
apply clang-format
2024-10-05 22:25:07 -04:00
bond_hybrid.h
add support for bond style hybrid to fix adapt
2024-09-16 20:49:44 -04:00
bond_zero.cpp
add url to bond_coeff messages
2025-02-10 09:36:22 -07:00
bond_zero.h
…
bond.cpp
convert remaining errors to print coeff status
2025-03-16 06:03:23 -04:00
bond.h
apply clang-format
2024-10-06 00:25:53 -04:00
change_box.cpp
Merge pull request #4501 from lammps/errors-more-cleanup
2025-03-25 17:52:08 -04:00
change_box.h
…
citeme.cpp
work around the requirement that fmt::format() needs a constexpr string as format
2025-01-23 00:13:27 -05:00
citeme.h
…
comm_brick.cpp
improve warning and explanation about too short communication cutoff
2025-04-30 16:46:22 -04:00
comm_brick.h
Merge branch 'develop' into rheo
2024-10-30 08:24:54 -06:00
comm_tiled.cpp
improve warning and explanation about too short communication cutoff
2025-04-30 16:46:22 -04:00
comm_tiled.h
Fix memory corruption in comm_tiled_kokkos
2024-12-18 15:59:42 -07:00
comm.cpp
Use "Contact the LAMMPS developers" consistently and add an errorurl() to such errors
2025-03-27 19:04:32 -04:00
comm.h
Merge branch 'develop' into rheo
2024-10-30 08:24:54 -06:00
command.h
must initialize copymode in base class
2024-11-15 06:24:29 -05:00
compute_aggregate_atom.cpp
simplify logic for checking whether occasional neight list needs to be rebuilt
2024-07-22 14:11:04 -06:00
compute_aggregate_atom.h
…
compute_angle_local.cpp
simplify by returning new variable index in creator function and avoid calling finder
2025-06-13 04:37:09 -04:00
compute_angle_local.h
…
compute_angle.cpp
add some calls to utils::errorurl(22)
2025-02-18 00:05:12 -05:00
compute_angle.h
…
compute_angmom_chunk.cpp
…
compute_angmom_chunk.h
…
compute_bond_local.cpp
simplify by returning new variable index in creator function and avoid calling finder
2025-06-13 04:37:09 -04:00
compute_bond_local.h
…
compute_bond.cpp
add some calls to utils::errorurl(22)
2025-02-18 00:05:12 -05:00
compute_bond.h
…
compute_centro_atom.cpp
…
compute_centro_atom.h
…
compute_centroid_stress_atom.cpp
add some calls to utils::errorurl(22)
2025-02-18 00:05:12 -05:00
compute_centroid_stress_atom.h
…
compute_chunk_atom.cpp
replace static_cast<int>(val + 0.5) with C++11's std::lround()
2025-06-23 23:07:13 -04:00
compute_chunk_atom.h
…
compute_chunk_spread_atom.cpp
plug memory leaks
2025-03-26 04:16:54 -04:00
compute_chunk_spread_atom.h
update a bunch more error messages
2025-03-19 17:17:47 -04:00
compute_chunk.cpp
…
compute_chunk.h
apply clang-format
2024-10-06 00:25:53 -04:00
compute_cluster_atom.cpp
simplify logic for checking whether occasional neight list needs to be rebuilt
2024-07-22 14:11:04 -06:00
compute_cluster_atom.h
…
compute_cna_atom.cpp
…
compute_cna_atom.h
…
compute_com_chunk.cpp
…
compute_com_chunk.h
…
compute_com.cpp
…
compute_com.h
…
compute_coord_atom.cpp
use new bitmap accessor function and simplify code
2024-06-01 17:57:31 -04:00
compute_coord_atom.h
use new bitmap accessor function and simplify code
2024-06-01 17:57:31 -04:00
compute_count_type.cpp
…
compute_count_type.h
…
compute_deprecated.cpp
…
compute_deprecated.h
…
compute_dihedral_local.cpp
simplify by returning new variable index in creator function and avoid calling finder
2025-06-13 04:37:09 -04:00
compute_dihedral_local.h
…
compute_dihedral.cpp
add some calls to utils::errorurl(22)
2025-02-18 00:05:12 -05:00
compute_dihedral.h
…
compute_dipole_chunk.cpp
…
compute_dipole_chunk.h
…
compute_dipole.cpp
…
compute_dipole.h
apply clang-format
2024-10-06 00:25:53 -04:00
compute_displace_atom.cpp
…
compute_displace_atom.h
…
compute_erotate_sphere_atom.cpp
…
compute_erotate_sphere_atom.h
…
compute_erotate_sphere.cpp
…
compute_erotate_sphere.h
…
compute_fragment_atom.cpp
…
compute_fragment_atom.h
…
compute_global_atom.cpp
plug memory leaks
2025-03-26 04:16:54 -04:00
compute_global_atom.h
update a bunch more error messages
2025-03-19 17:17:47 -04:00
compute_group_group.cpp
use new bitmap accessor function and simplify code
2024-06-01 17:57:31 -04:00
compute_group_group.h
use new bitmap accessor function and simplify code
2024-06-01 17:57:31 -04:00
compute_gyration_chunk.cpp
…
compute_gyration_chunk.h
…
compute_gyration.cpp
…
compute_gyration.h
…
compute_heat_flux.cpp
…
compute_heat_flux.h
…
compute_improper_local.cpp
add FLERR as first argument to Domain::minimum_image() and Domain::minimum_image_big()
2025-05-31 02:28:53 -04:00
compute_improper_local.h
…
compute_improper.cpp
add some calls to utils::errorurl(22)
2025-02-18 00:05:12 -05:00
compute_improper.h
…
compute_inertia_chunk.cpp
…
compute_inertia_chunk.h
…
compute_ke_atom.cpp
…
compute_ke_atom.h
…
compute_ke.cpp
…
compute_ke.h
…
compute_msd_chunk.cpp
add compute vacf/chunk command
2025-02-16 22:43:28 -05:00
compute_msd_chunk.h
store 'nchunk for msd' on first pass
2024-07-06 15:57:18 -04:00
compute_msd.cpp
improve errors in compute msd
2025-06-17 05:57:24 -04:00
compute_msd.h
…
compute_omega_chunk.cpp
…
compute_omega_chunk.h
…
compute_orientorder_atom.cpp
…
compute_orientorder_atom.h
…
compute_pair_local.cpp
remove directionCorrection and update docs for compute pair/local and compute bond/local
2025-05-15 23:15:59 -04:00
compute_pair_local.h
…
compute_pair.cpp
add some calls to utils::errorurl(22)
2025-02-18 00:05:12 -05:00
compute_pair.h
…
compute_pe_atom.cpp
add some calls to utils::errorurl(22)
2025-02-18 00:05:12 -05:00
compute_pe_atom.h
…
compute_pe.cpp
Merge branch 'develop' into add-error-explanations
2025-03-12 11:39:13 -04:00
compute_pe.h
…
compute_pressure.cpp
consolidate calls to utils::errorurl() with corresponding error class calls.
2025-03-19 02:23:10 -04:00
compute_pressure.h
…
compute_property_atom.cpp
Add apip prefix to internal variable names.
2025-06-05 12:44:01 +02:00
compute_property_atom.h
Add apip names in compute property/atom.
2025-06-05 10:54:06 +02:00
compute_property_chunk.cpp
…
compute_property_chunk.h
…
compute_property_grid.cpp
apply clang-format
2024-08-21 15:17:28 -04:00
compute_property_grid.h
apply clang-format
2024-07-22 23:58:10 -04:00
compute_property_local.cpp
small cleanup and modernization
2024-10-22 10:25:22 -04:00
compute_property_local.h
…
compute_rdf.cpp
plug memory leak
2025-04-05 15:42:04 -04:00
compute_rdf.h
reverse normalization between type pairs if the types were swapped on input
2025-03-06 13:15:09 -05:00
compute_reduce_chunk.cpp
plug memory leaks
2025-03-26 04:16:54 -04:00
compute_reduce_chunk.h
update a bunch more error messages
2025-03-19 17:17:47 -04:00
compute_reduce_region.cpp
more error reporting updates
2025-03-20 12:31:08 -04:00
compute_reduce_region.h
…
compute_reduce.cpp
plug memory leaks
2025-03-26 04:16:54 -04:00
compute_reduce.h
update a bunch more error messages
2025-03-19 17:17:47 -04:00
compute_slice.cpp
update a bunch more error messages
2025-03-19 17:17:47 -04:00
compute_slice.h
update a bunch more error messages
2025-03-19 17:17:47 -04:00
compute_stress_atom.cpp
add some calls to utils::errorurl(22)
2025-02-18 00:05:12 -05:00
compute_stress_atom.h
…
compute_temp_chunk.cpp
…
compute_temp_chunk.h
…
compute_temp_com.cpp
…
compute_temp_com.h
…
compute_temp_deform.cpp
…
compute_temp_deform.h
…
compute_temp_partial.cpp
…
compute_temp_partial.h
…
compute_temp_profile.cpp
…
compute_temp_profile.h
…
compute_temp_ramp.cpp
…
compute_temp_ramp.h
…
compute_temp_region.cpp
…
compute_temp_region.h
…
compute_temp_sphere.cpp
compute_temp_sphere does not modify positions
2024-10-04 16:16:02 -06:00
compute_temp_sphere.h
…
compute_temp.cpp
…
compute_temp.h
…
compute_torque_chunk.cpp
…
compute_torque_chunk.h
…
compute_vacf_chunk.cpp
add compute vacf/chunk command
2025-02-16 22:43:28 -05:00
compute_vacf_chunk.h
add compute vacf/chunk command
2025-02-16 22:43:28 -05:00
compute_vacf.cpp
correct compute argument count check, avoid segfault
2025-02-14 16:55:09 -05:00
compute_vacf.h
…
compute_vcm_chunk.cpp
…
compute_vcm_chunk.h
…
compute.cpp
Use "Contact the LAMMPS developers" consistently and add an errorurl() to such errors
2025-03-27 19:04:32 -04:00
compute.h
add post_constructor() method to computes for symmetry with fixes
2025-03-24 22:59:36 -04:00
create_atoms.cpp
use qualified auto, make implicit type casts explicit
2025-06-27 22:13:44 -04:00
create_atoms.h
add optional create_atoms group keyword to add new atoms to a custom group
2025-04-10 05:36:26 -04:00
create_bonds.cpp
Merge pull request #4501 from lammps/errors-more-cleanup
2025-03-25 17:52:08 -04:00
create_bonds.h
use new bitmap accessor function and simplify code
2024-06-01 17:57:31 -04:00
create_box.cpp
add explanations for "before/after simulation box is defined" errors
2025-03-21 20:30:47 -04:00
create_box.h
…
delete_atoms.cpp
Merge pull request #4501 from lammps/errors-more-cleanup
2025-03-25 17:52:08 -04:00
delete_atoms.h
restore original delete_atoms implementation. new version spun off as PR #4492
2025-03-08 17:52:26 -05:00
delete_bonds.cpp
Merge pull request #4501 from lammps/errors-more-cleanup
2025-03-25 17:52:08 -04:00
delete_bonds.h
…
Depend.sh
Integrated MD-KMC code to current development branch
2024-12-19 09:52:05 -07:00
deprecated.cpp
…
deprecated.h
apply clang-format
2024-10-06 00:25:53 -04:00
dihedral_deprecated.cpp
…
dihedral_deprecated.h
…
dihedral_hybrid.cpp
modifications in dihedral & dihedral_hybrid
2025-04-04 17:00:52 +02:00
dihedral_hybrid.h
modifications in dihedral & dihedral_hybrid
2025-04-04 17:00:52 +02:00
dihedral_write.cpp
add explanations for "before/after simulation box is defined" errors
2025-03-21 20:30:47 -04:00
dihedral_write.h
apply clang-format
2024-10-06 00:25:53 -04:00
dihedral_zero.cpp
add url to dihedral_coeff messages
2025-02-10 09:57:04 -07:00
dihedral_zero.h
…
dihedral.cpp
fix out-of-bounds initialization for cvatom array
2025-06-17 17:02:00 -04:00
dihedral.h
modifications in dihedral & dihedral_hybrid
2025-04-04 17:00:52 +02:00
displace_atoms.cpp
fix bug reported in issue #4551
2025-04-16 06:21:11 -04:00
displace_atoms.h
…
domain.cpp
add FLERR as first argument to Domain::minimum_image() and Domain::minimum_image_big()
2025-05-31 02:28:53 -04:00
domain.h
add FLERR as first argument to Domain::minimum_image() and Domain::minimum_image_big()
2025-05-31 02:28:53 -04:00
dump_atom.cpp
replace static_cast<int>(val + 0.5) with C++11's std::lround()
2025-06-23 23:07:13 -04:00
dump_atom.h
apply clang-format
2024-10-06 00:25:53 -04:00
dump_cfg.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
dump_cfg.h
…
dump_custom.cpp
Remove APIP from dump_custom, fix store/state and variable.
2025-06-05 10:45:36 +02:00
dump_custom.h
Remove APIP from dump_custom, fix store/state and variable.
2025-06-05 10:45:36 +02:00
dump_deprecated.cpp
…
dump_deprecated.h
…
dump_grid_vtk.cpp
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dump_grid_vtk.h
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dump_grid.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
dump_grid.h
…
dump_image.cpp
replace static_cast<int>(val + 0.5) with C++11's std::lround()
2025-06-23 23:07:13 -04:00
dump_image.h
apply clang-format
2024-10-06 00:25:53 -04:00
dump_local.cpp
update a bunch more error messages
2025-03-19 17:17:47 -04:00
dump_local.h
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dump_movie.cpp
…
dump_movie.h
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dump_xyz.cpp
improve error messages
2025-03-27 14:37:27 +01:00
dump_xyz.h
implement derived extxyz dump style
2025-03-27 14:38:33 +01:00
dump.cpp
Merge pull request #4501 from lammps/errors-more-cleanup
2025-03-25 17:52:08 -04:00
dump.h
dump custom, 'typelabel' attribute
2024-05-27 23:58:58 -04:00
error.cpp
use "const std::string &" instead of "const char *" it will be converted anyway
2025-06-14 11:16:06 -04:00
error.h
use "const std::string &" instead of "const char *" it will be converted anyway
2025-06-14 11:16:06 -04:00
ewald_const.h
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exceptions.h
…
Fetch.sh
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file_writer.h
…
finish.cpp
use mutex to avoid race condition when accessing thermo data during run
2025-01-12 23:27:17 -05:00
finish.h
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fix_adapt.cpp
modifications in fix adapt.cpp
2025-04-07 11:58:24 +02:00
fix_adapt.h
change fix adapt header file
2025-04-04 17:03:58 +02:00
fix_addforce.cpp
some more fixes to address coverity scan warnings.
2025-01-15 23:12:39 -05:00
fix_addforce.h
…
fix_ave_atom.cpp
update a bunch more error messages
2025-03-19 17:17:47 -04:00
fix_ave_atom.h
update fix ave/atom and fix ave/chunk to have errors with position indicator
2025-01-31 04:33:24 -05:00
fix_ave_chunk.cpp
plug memory leaks
2025-03-26 04:16:54 -04:00
fix_ave_chunk.h
update fix ave/atom and fix ave/chunk to have errors with position indicator
2025-01-31 04:33:24 -05:00
fix_ave_correlate.cpp
plug memory leaks
2025-03-26 04:16:54 -04:00
fix_ave_correlate.h
update fix ave/correlate for new error message features
2025-01-31 07:32:05 -05:00
fix_ave_grid.cpp
add some more missing errorurl() calls and error pointers
2025-03-20 22:45:01 -04:00
fix_ave_grid.h
convert fix ave/correlate/long and fix ave/grid to new error APIs
2025-02-01 09:03:56 -05:00
fix_ave_histo_weight.cpp
convert fix ave/correlate/long and fix ave/grid to new error APIs
2025-02-01 09:03:56 -05:00
fix_ave_histo_weight.h
…
fix_ave_histo.cpp
flag some more compatible time and out-of-bounds errors with errorurl()s
2025-03-20 06:16:59 -04:00
fix_ave_histo.h
convert fix ave/histo to have improved error messages
2025-01-23 22:29:56 -05:00
fix_ave_time.cpp
flag some more compatible time and out-of-bounds errors with errorurl()s
2025-03-20 06:16:59 -04:00
fix_ave_time.h
simplify custom format processing
2025-01-31 07:22:22 -05:00
fix_aveforce.cpp
…
fix_aveforce.h
…
fix_balance.cpp
improve error messages for fix balance
2025-02-23 18:33:32 -05:00
fix_balance.h
apply clang-format
2024-10-04 19:41:59 -04:00
fix_bond_history.cpp
Adding BPM contribution statements
2025-02-04 15:49:01 -07:00
fix_bond_history.h
apply clang-format
2024-10-04 19:41:59 -04:00
fix_box_relax.cpp
consolidate errors #6 and #7 plus handle non-numeric box. add missing entries.
2025-03-17 11:40:36 -04:00
fix_box_relax.h
…
fix_deform.cpp
remove whitespaces
2024-08-06 01:21:02 -04:00
fix_deform.h
correctly apply override
2025-06-24 23:28:32 -04:00
fix_deposit.cpp
make fix deposit and fix pour compatible with body particles from molecule templates
2025-06-21 17:17:39 -04:00
fix_deposit.h
apply clang-format
2024-07-22 23:58:10 -04:00
fix_deprecated.cpp
…
fix_deprecated.h
…
fix_dt_reset.cpp
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fix_dt_reset.h
…
fix_dummy.cpp
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fix_dummy.h
…
fix_efield.cpp
apply clang-format
2024-09-25 18:48:47 -04:00
fix_efield.h
missed renames
2025-03-29 18:55:13 -04:00
fix_enforce2d.cpp
…
fix_enforce2d.h
…
fix_evaporate.cpp
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fix_evaporate.h
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fix_external.cpp
get access to the applied external force from the fix
2024-11-24 22:25:38 -05:00
fix_external.h
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fix_gravity.cpp
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fix_gravity.h
…
fix_group.cpp
…
fix_group.h
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fix_halt.cpp
address issues flagged by coverity scan
2025-03-15 21:38:18 -04:00
fix_halt.h
add option to synchronize fix halt stop requests across multi-partition runs
2025-03-07 11:40:27 -05:00
fix_heat.cpp
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fix_heat.h
…
fix_indent.cpp
remove redundant return statements at the end of functions returning void
2025-06-25 19:46:46 -04:00
fix_indent.h
apply clang-format
2024-10-06 00:25:53 -04:00
fix_langevin.cpp
add deprecation warning to fix langevin and document it
2025-04-29 17:20:04 -04:00
fix_langevin.h
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fix_lineforce.cpp
…
fix_lineforce.h
…
fix_minimize.cpp
add FLERR as first argument to Domain::minimum_image() and Domain::minimum_image_big()
2025-05-31 02:28:53 -04:00
fix_minimize.h
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fix_momentum.cpp
…
fix_momentum.h
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fix_move.cpp
modernize error messages
2025-03-06 11:07:34 -05:00
fix_move.h
Add checks, update flags
2025-03-05 00:19:27 -05:00
fix_neigh_history.cpp
add errorurl(36) message to all "boost neigh_modify one" errors
2025-04-09 17:35:42 -04:00
fix_neigh_history.h
Accessor for history, ensure saved bonds processed in update/special/bonds
2024-07-19 13:58:16 -06:00
fix_nh_sphere.cpp
more fix::init() checks and some clang-formatting for NH style classes
2024-12-27 08:44:02 -05:00
fix_nh_sphere.h
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fix_nh.cpp
Merge pull request #4501 from lammps/errors-more-cleanup
2025-03-25 17:52:08 -04:00
fix_nh.h
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fix_nph_sphere.cpp
…
fix_nph_sphere.h
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fix_nph.cpp
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fix_nph.h
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fix_npt_sphere.cpp
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fix_npt_sphere.h
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fix_npt.cpp
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fix_npt.h
…
fix_nve_limit.cpp
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fix_nve_limit.h
added fix nve/limit/kk
2024-08-19 20:58:41 -04:00
fix_nve_noforce.cpp
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fix_nve_noforce.h
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fix_nve_sphere.cpp
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fix_nve_sphere.h
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fix_nve.cpp
improve and modernize error messages
2025-02-14 15:23:16 -05:00
fix_nve.h
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fix_nvt_sllod.cpp
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fix_nvt_sllod.h
apply clang-format
2024-07-22 23:58:10 -04:00
fix_nvt_sphere.cpp
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fix_nvt_sphere.h
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fix_nvt.cpp
…
fix_nvt.h
…
fix_pair.cpp
make scope explicit since virtual tables are not set up in constructor
2025-06-24 06:13:13 -04:00
fix_pair.h
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fix_planeforce.cpp
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fix_planeforce.h
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fix_press_berendsen.cpp
more fix::init() checks and some clang-formatting for NH style classes
2024-12-27 08:44:02 -05:00
fix_press_berendsen.h
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fix_press_langevin.cpp
more fix::init() checks and some clang-formatting for NH style classes
2024-12-27 08:44:02 -05:00
fix_press_langevin.h
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fix_print.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
fix_print.h
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fix_property_atom.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
fix_property_atom.h
…
fix_read_restart.cpp
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fix_read_restart.h
…
fix_recenter.cpp
three more
2025-01-09 21:23:56 -05:00
fix_recenter.h
first draft fix recenter/kk and unit test
2024-07-30 03:30:38 -04:00
fix_respa.cpp
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fix_respa.h
…
fix_restrain.cpp
add FLERR as first argument to Domain::minimum_image() and Domain::minimum_image_big()
2025-05-31 02:28:53 -04:00
fix_restrain.h
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fix_set.cpp
fix 2 bugs caught in review
2025-05-28 08:53:55 -06:00
fix_set.h
add renieigbor option to fix set
2025-05-26 16:22:52 -06:00
fix_setforce.cpp
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fix_setforce.h
…
fix_spring_chunk.cpp
…
fix_spring_chunk.h
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fix_spring_self.cpp
avoid memory leaks
2024-11-17 12:14:28 -05:00
fix_spring_self.h
error out in fix spring/self/kk with variable spring constant
2024-11-15 14:33:25 -05:00
fix_spring.cpp
fix typos
2025-04-01 19:25:48 -04:00
fix_spring.h
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fix_store_atom.cpp
…
fix_store_atom.h
apply clang-format
2024-07-22 23:58:10 -04:00
fix_store_force.cpp
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fix_store_force.h
…
fix_store_global.cpp
whitespace
2024-08-10 10:13:36 -04:00
fix_store_global.h
…
fix_store_local.cpp
…
fix_store_local.h
…
fix_store_state.cpp
Remove APIP from dump_custom, fix store/state and variable.
2025-06-05 10:45:36 +02:00
fix_store_state.h
Remove APIP from dump_custom, fix store/state and variable.
2025-06-05 10:45:36 +02:00
fix_temp_berendsen.cpp
more checking on temperature and pressure computes plus bugfixes
2024-12-24 16:06:17 -05:00
fix_temp_berendsen.h
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fix_temp_rescale.cpp
validate that a non-temperature compute has not been replaced without fix_modify
2024-12-23 20:24:24 -05:00
fix_temp_rescale.h
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fix_thermal_conductivity.cpp
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fix_thermal_conductivity.h
…
fix_vector.cpp
flag some more compatible time and out-of-bounds errors with errorurl()s
2025-03-20 06:16:59 -04:00
fix_vector.h
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fix_viscous.cpp
…
fix_viscous.h
…
fix_wall_harmonic.cpp
…
fix_wall_harmonic.h
…
fix_wall_lj93.cpp
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fix_wall_lj93.h
…
fix_wall_lj126.cpp
…
fix_wall_lj126.h
…
fix_wall_lj1043.cpp
…
fix_wall_lj1043.h
…
fix_wall_morse.cpp
…
fix_wall_morse.h
…
fix_wall_reflect.cpp
…
fix_wall_reflect.h
…
fix_wall_region.cpp
Update fix_wall_region.cpp
2024-10-05 12:02:00 -04:00
fix_wall_region.h
Update fix_wall_region.h
2024-10-05 12:01:34 -04:00
fix_wall_table.cpp
…
fix_wall_table.h
…
fix_wall.cpp
bugfix for gpu and simplify by replacing functor with operator()
2024-08-06 00:43:07 -04:00
fix_wall.h
remove whitespaces
2024-08-06 01:21:02 -04:00
fix.cpp
Use "Contact the LAMMPS developers" consistently and add an errorurl() to such errors
2025-03-27 19:04:32 -04:00
fix.h
Fix small memory leak, add debug RNG
2025-01-20 17:37:32 -07:00
fmtlib_format.cpp
Revert "import code for fmtlib 11.1.0"
2025-01-23 00:17:01 -05:00
fmtlib_os.cpp
Revert "import libfmt 11.0.1"
2025-01-23 03:41:29 -05:00
force.cpp
use qualified auto
2025-06-24 23:53:09 -04:00
force.h
…
grid2d.cpp
2 bug fixes
2024-08-21 10:28:24 -06:00
grid2d.h
2 bug fixes
2024-08-21 10:28:24 -06:00
grid3d.cpp
2 bug fixes
2024-08-21 10:28:24 -06:00
grid3d.h
add missing overrides
2025-06-25 00:31:33 -04:00
group.cpp
Merge pull request #4501 from lammps/errors-more-cleanup
2025-03-25 17:52:08 -04:00
group.h
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hashlittle.cpp
…
hashlittle.h
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image.cpp
replace static_cast<int>(val + 0.5) with C++11's std::lround()
2025-06-23 23:07:13 -04:00
image.h
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imbalance_group.cpp
…
imbalance_group.h
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imbalance_neigh.cpp
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imbalance_neigh.h
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imbalance_store.cpp
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imbalance_store.h
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imbalance_time.cpp
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imbalance_time.h
…
imbalance_var.cpp
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imbalance_var.h
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imbalance.cpp
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imbalance.h
apply clang-format
2024-10-06 00:25:53 -04:00
improper_deprecated.cpp
…
improper_deprecated.h
…
improper_hybrid.cpp
implement check_itype in improper_hybrid.cpp
2025-02-09 14:48:10 +02:00
improper_hybrid.h
define chech_itype in improper_hybrid.h
2025-02-09 14:46:18 +02:00
improper_zero.cpp
add url to improper_coeff messages
2025-02-10 09:59:04 -07:00
improper_zero.h
…
improper.cpp
fix out-of-bounds initialization for cvatom array
2025-06-17 17:02:00 -04:00
improper.h
addition of extract & reinit methods in improper.h
2025-02-06 15:31:04 +02:00
info.cpp
fix static code analysis issues in Info class
2025-06-25 12:43:05 -04:00
info.h
add new header, json_fwd.h with forward declarations for using headers
2025-05-24 22:17:34 -04:00
input.cpp
remove unused variable "quoteflag"
2025-05-28 17:43:06 -04:00
input.h
refactor how error output is created and only print input and parsed line if they differ in text
2025-01-17 18:06:31 -05:00
Install.sh
…
integrate.cpp
…
integrate.h
…
irregular.cpp
Revert "use memory create/destroy for allocating MPI objects which prefer 16 byte alignment"
2024-08-19 00:16:50 -04:00
irregular.h
…
json_fwd.h
add new header, json_fwd.h with forward declarations for using headers
2025-05-24 22:17:34 -04:00
json.h
add new header, json_fwd.h with forward declarations for using headers
2025-05-24 22:17:34 -04:00
kspace_deprecated.cpp
…
kspace_deprecated.h
…
kspace_zero.cpp
address output issue reported by GitHub Copilot (but properly and in both locations)
2025-06-11 04:33:25 -04:00
kspace_zero.h
remove debug code, move to toplevel dir and document kspace style zero
2025-06-11 04:24:35 -04:00
kspace.cpp
Merge branch 'kspace_zero' into plugin-add-run-min-style
2025-06-11 04:05:32 -04:00
kspace.h
must not call plain ev_init() from KOKKOS without setting alloc to 0 to avoid memory leak
2025-04-05 01:42:18 -04:00
label_map.cpp
add explanations for "before/after simulation box is defined" errors
2025-03-21 20:30:47 -04:00
label_map.h
add missing overrides
2025-06-25 00:31:33 -04:00
lammps.cpp
refactor handling of plugin loading to make plugin a global property
2025-06-11 02:52:28 -04:00
lammps.h
use command-line consistently where applicable and drop "line" where not
2024-12-27 04:03:41 -05:00
lammpsplugin.h
…
lattice.cpp
…
lattice.h
…
library.cpp
avoid copies of C++ strings
2025-06-16 20:19:53 -04:00
library.h
add lammps_add_molecule API to the C-library interface and python/fortran module
2025-06-14 12:46:36 -04:00
lmpfftsettings.h
cleanup
2024-08-29 18:20:41 +00:00
lmppython.cpp
move throwing Python variable errors to PythonImpl class and change API accordingly.
2025-06-06 00:19:33 -04:00
lmppython.h
move throwing Python variable errors to PythonImpl class and change API accordingly.
2025-06-06 00:19:33 -04:00
lmprestart.h
…
lmptype.h
modernize: replace typedef with using, use = default for default members
2025-06-25 23:39:38 -04:00
main.cpp
refactor handling of plugin loading to make plugin a global property
2025-06-11 02:52:28 -04:00
Make.sh
…
Makefile
Merge branch 'lammps:develop' into develop_ap
2025-04-08 16:03:25 +02:00
Makefile.list
…
Makefile.package.empty
restore missing blank
2025-04-25 16:16:15 -04:00
Makefile.package.settings.empty
…
Makefile.print
…
math_const.h
…
math_eigen_impl.h
flag move constructor and swap function as noexcept for improved performance
2025-06-24 06:12:49 -04:00
math_eigen.cpp
…
math_eigen.h
…
math_extra.cpp
…
math_extra.h
…
math_special.cpp
get rid of some non-ASCII characters
2024-09-25 22:01:42 -04:00
math_special.h
…
memory.cpp
enable and apply clang-format
2025-04-05 15:48:10 -04:00
memory.h
…
min_cg.cpp
…
min_cg.h
…
min_deprecated.cpp
…
min_deprecated.h
…
min_fire.cpp
get rid of some non-ASCII characters
2024-09-25 22:01:42 -04:00
min_fire.h
…
min_hftn.cpp
…
min_hftn.h
…
min_linesearch.cpp
Changed alpha_init initialization to avoid infinite loop with 0 starting
2024-04-26 14:46:30 +02:00
min_linesearch.h
…
min_quickmin.cpp
…
min_quickmin.h
…
min_sd.cpp
…
min_sd.h
…
min.cpp
make minimize work with KOKKOS package without -suffix or suffix command
2025-04-14 10:59:54 -04:00
min.h
apply clang-format
2024-07-22 23:58:10 -04:00
minimize.cpp
add explanations for "before/after simulation box is defined" errors
2025-03-21 20:30:47 -04:00
minimize.h
…
modify.cpp
fix bug with addstep_compute skipping on first step
2025-03-28 00:18:32 -04:00
modify.h
apply clang-format
2024-07-22 23:58:10 -04:00
molecule.cpp
detect header keywords and section titles from data files and print suitable error
2025-06-21 17:59:54 -04:00
molecule.h
add new header, json_fwd.h with forward declarations for using headers
2025-05-24 22:17:34 -04:00
my_page.cpp
correct / clarify embedded docs
2025-04-11 14:04:27 -04:00
my_page.h
Edits to devleoper doc files 2
2024-08-15 17:12:39 -06:00
my_pool_chunk.cpp
Edits to devleoper doc files 2
2024-08-15 17:12:39 -06:00
my_pool_chunk.h
add missing header
2024-07-05 16:23:02 -04:00
nbin_multi.cpp
reassign error URL numbers to match list in pull request
2025-01-31 17:49:24 -05:00
nbin_multi.h
…
nbin_standard.cpp
reassign error URL numbers to match list in pull request
2025-01-31 17:49:24 -05:00
nbin_standard.h
…
nbin.cpp
remove leading 0 in single-digit url codes
2025-03-12 07:39:45 -06:00
nbin.h
…
neigh_list.cpp
initial version of pair style hybrid/molecular
2024-06-09 07:02:18 -04:00
neigh_list.h
initial version of pair style hybrid/molecular
2024-06-09 07:02:18 -04:00
neigh_request.cpp
small tweaks
2024-06-09 12:03:40 -04:00
neigh_request.h
initial version of pair style hybrid/molecular
2024-06-09 07:02:18 -04:00
neighbor.cpp
make neighbor list settings, status, and bond/angle/dihedral/improper lists available to library interface
2025-05-05 05:21:18 -04:00
neighbor.h
apply clang-format
2024-07-31 06:49:55 -04:00
npair_bin_ghost.cpp
add errorurl(36) message to all "boost neigh_modify one" errors
2025-04-09 17:35:42 -04:00
npair_bin_ghost.h
…
npair_bin.cpp
add errorurl(36) message to all "boost neigh_modify one" errors
2025-04-09 17:35:42 -04:00
npair_bin.h
…
npair_copy.cpp
…
npair_copy.h
…
npair_halffull.cpp
add errorurl(36) message to all "boost neigh_modify one" errors
2025-04-09 17:35:42 -04:00
npair_halffull.h
remove redundant and problem causing NP_INTRA flag
2024-06-10 06:46:22 -04:00
npair_multi_old.cpp
add errorurl(36) message to all "boost neigh_modify one" errors
2025-04-09 17:35:42 -04:00
npair_multi_old.h
…
npair_multi.cpp
add errorurl(36) message to all "boost neigh_modify one" errors
2025-04-09 17:35:42 -04:00
npair_multi.h
…
npair_nsq_ghost.cpp
add errorurl(36) message to all "boost neigh_modify one" errors
2025-04-09 17:35:42 -04:00
npair_nsq_ghost.h
…
npair_nsq.cpp
add errorurl(36) message to all "boost neigh_modify one" errors
2025-04-09 17:35:42 -04:00
npair_nsq.h
…
npair_respa_bin.cpp
add errorurl(36) message to all "boost neigh_modify one" errors
2025-04-09 17:35:42 -04:00
npair_respa_bin.h
…
npair_respa_nsq.cpp
add errorurl(36) message to all "boost neigh_modify one" errors
2025-04-09 17:35:42 -04:00
npair_respa_nsq.h
…
npair_skip_respa.cpp
add errorurl(36) message to all "boost neigh_modify one" errors
2025-04-09 17:35:42 -04:00
npair_skip_respa.h
remove redundant and problem causing NP_INTRA flag
2024-06-10 06:46:22 -04:00
npair_skip_size_off2on_oneside.cpp
add errorurl(36) message to all "boost neigh_modify one" errors
2025-04-09 17:35:42 -04:00
npair_skip_size_off2on_oneside.h
…
npair_skip_size_off2on.cpp
add errorurl(36) message to all "boost neigh_modify one" errors
2025-04-09 17:35:42 -04:00
npair_skip_size_off2on.h
…
npair_skip.cpp
add errorurl(36) message to all "boost neigh_modify one" errors
2025-04-09 17:35:42 -04:00
npair_skip.h
remove redundant and problem causing NP_INTRA flag
2024-06-10 06:46:22 -04:00
npair_trim.cpp
add errorurl(36) message to all "boost neigh_modify one" errors
2025-04-09 17:35:42 -04:00
npair_trim.h
…
npair.cpp
consolidate errors #6 and #7 plus handle non-numeric box. add missing entries.
2025-03-17 11:40:36 -04:00
npair.h
…
nstencil_bin.cpp
…
nstencil_bin.h
…
nstencil_ghost_bin.cpp
…
nstencil_ghost_bin.h
…
nstencil_multi_old.cpp
…
nstencil_multi_old.h
…
nstencil_multi.cpp
…
nstencil_multi.h
…
nstencil.cpp
Adding clarifying comment
2024-11-04 13:24:27 -07:00
nstencil.h
…
ntopo_angle_all.cpp
renumber error 30 to 5 to match list of errors. Update error calls
2025-02-18 00:26:15 -05:00
ntopo_angle_all.h
…
ntopo_angle_partial.cpp
renumber error 30 to 5 to match list of errors. Update error calls
2025-02-18 00:26:15 -05:00
ntopo_angle_partial.h
…
ntopo_angle_template.cpp
renumber error 30 to 5 to match list of errors. Update error calls
2025-02-18 00:26:15 -05:00
ntopo_angle_template.h
…
ntopo_bond_all.cpp
renumber error 30 to 5 to match list of errors. Update error calls
2025-02-18 00:26:15 -05:00
ntopo_bond_all.h
…
ntopo_bond_partial.cpp
renumber error 30 to 5 to match list of errors. Update error calls
2025-02-18 00:26:15 -05:00
ntopo_bond_partial.h
…
ntopo_bond_template.cpp
renumber error 30 to 5 to match list of errors. Update error calls
2025-02-18 00:26:15 -05:00
ntopo_bond_template.h
…
ntopo_dihedral_all.cpp
renumber error 30 to 5 to match list of errors. Update error calls
2025-02-18 00:26:15 -05:00
ntopo_dihedral_all.h
…
ntopo_dihedral_partial.cpp
renumber error 30 to 5 to match list of errors. Update error calls
2025-02-18 00:26:15 -05:00
ntopo_dihedral_partial.h
…
ntopo_dihedral_template.cpp
renumber error 30 to 5 to match list of errors. Update error calls
2025-02-18 00:26:15 -05:00
ntopo_dihedral_template.h
…
ntopo_improper_all.cpp
renumber error 30 to 5 to match list of errors. Update error calls
2025-02-18 00:26:15 -05:00
ntopo_improper_all.h
…
ntopo_improper_partial.cpp
renumber error 30 to 5 to match list of errors. Update error calls
2025-02-18 00:26:15 -05:00
ntopo_improper_partial.h
…
ntopo_improper_template.cpp
renumber error 30 to 5 to match list of errors. Update error calls
2025-02-18 00:26:15 -05:00
ntopo_improper_template.h
…
ntopo.cpp
add FLERR as first argument to Domain::minimum_image() and Domain::minimum_image_big()
2025-05-31 02:28:53 -04:00
ntopo.h
…
omp_compat.h
…
output.cpp
forgot handling addstep_compute in setup()
2025-03-28 00:32:28 -04:00
output.h
…
pack.h
…
Package.sh
…
pair_born.cpp
also print pair coeff setflag status when not all pair coeffs are set
2025-03-15 21:16:07 -04:00
pair_born.h
…
pair_buck_coul_cut.cpp
also print pair coeff setflag status when not all pair coeffs are set
2025-03-15 21:16:07 -04:00
pair_buck_coul_cut.h
…
pair_buck.cpp
also print pair coeff setflag status when not all pair coeffs are set
2025-03-15 21:16:07 -04:00
pair_buck.h
…
pair_coul_cut.cpp
update all simple coeff messages
2025-02-03 12:13:52 -07:00
pair_coul_cut.h
…
pair_coul_debye.cpp
…
pair_coul_debye.h
…
pair_coul_dsf.cpp
update all simple coeff messages
2025-02-03 12:13:52 -07:00
pair_coul_dsf.h
…
pair_coul_wolf.cpp
update all simple coeff messages
2025-02-03 12:13:52 -07:00
pair_coul_wolf.h
…
pair_deprecated.cpp
meam/c is no longer an alias for meam
2024-04-28 08:43:24 -04:00
pair_deprecated.h
meam/c is no longer an alias for meam
2024-04-28 08:43:24 -04:00
pair_hybrid_molecular.cpp
also print pair coeff setflag status when not all pair coeffs are set
2025-03-15 21:16:07 -04:00
pair_hybrid_molecular.h
add /omp aliases to hybrid pair styles for consistency and added tests
2024-06-10 07:33:17 -04:00
pair_hybrid_overlay.cpp
update all simple coeff messages
2025-02-03 12:13:52 -07:00
pair_hybrid_overlay.h
add /omp aliases to hybrid pair styles for consistency and added tests
2024-06-10 07:33:17 -04:00
pair_hybrid_scaled.cpp
merge 'develop'
2025-02-13 17:13:28 -05:00
pair_hybrid_scaled.h
Fixed merge conflict
2025-01-15 14:14:51 -07:00
pair_hybrid.cpp
also print pair coeff setflag status when not all pair coeffs are set
2025-03-15 21:16:07 -04:00
pair_hybrid.h
add check to allow only valid swaps between hybrid sub-styles and document it
2024-10-18 21:49:55 -04:00
pair_lj_cut_coul_cut.cpp
update all simple coeff messages
2025-02-03 12:13:52 -07:00
pair_lj_cut_coul_cut.h
…
pair_lj_cut.cpp
update all simple coeff messages
2025-02-03 12:13:52 -07:00
pair_lj_cut.h
…
pair_lj_expand.cpp
update all simple coeff messages
2025-02-03 12:13:52 -07:00
pair_lj_expand.h
…
pair_morse.cpp
also print pair coeff setflag status when not all pair coeffs are set
2025-03-15 21:16:07 -04:00
pair_morse.h
…
pair_soft.cpp
update all simple coeff messages
2025-02-03 12:13:52 -07:00
pair_soft.h
Add Kokkos version of pair_style soft
2024-06-04 13:57:51 -06:00
pair_table.cpp
improve loopup accuracy
2025-06-27 22:05:40 -04:00
pair_table.h
…
pair_yukawa.cpp
Merge pull request #4456 from akohlmey/add-error-explanations
2025-03-14 20:18:34 -04:00
pair_yukawa.h
define extract() in pair_yukawa.h
2025-03-14 09:16:57 +01:00
pair_zbl_const.h
…
pair_zbl.cpp
update all simple coeff messages
2025-02-03 12:13:52 -07:00
pair_zbl.h
…
pair_zero.cpp
update all simple coeff messages
2025-02-03 12:13:52 -07:00
pair_zero.h
…
pair.cpp
more accurate processing of coulomb tables through explicit type casts
2025-06-27 21:47:53 -04:00
pair.h
Added atomic/energy keyword, EAM support, correct for examples/MC/in.sgcmc.eam in serial
2025-04-19 18:15:43 -06:00
platform.cpp
add a write permission check before opening a pipe for compressed writes
2025-03-26 23:09:39 -04:00
platform.h
add a write permission check before opening a pipe for compressed writes
2025-03-26 23:09:39 -04:00
pointers.h
restore old version and add comment why it cannot be modernized
2025-06-26 00:22:59 -04:00
potential_file_reader.cpp
enable PotentialFileReader class to change line buffer size
2025-05-13 06:02:10 -04:00
potential_file_reader.h
enable PotentialFileReader class to change line buffer size
2025-05-13 06:02:10 -04:00
procmap.cpp
…
procmap.h
…
Purge.list
Fix issues in KOKKOS package
2024-12-03 16:20:34 -08:00
random_mars.cpp
…
random_mars.h
…
random_park.cpp
…
random_park.h
…
rcb.cpp
…
rcb.h
…
read_data.cpp
improve / modernize more error messages in the read_data command
2025-05-30 16:44:33 -04:00
read_data.h
…
read_dump.cpp
Add apip prefix to internal variable names.
2025-06-05 12:44:01 +02:00
read_dump.h
…
read_restart.cpp
add explanations for "before/after simulation box is defined" errors
2025-03-21 20:30:47 -04:00
read_restart.h
…
reader_native.cpp
used .data() to access underlying raw data of container
2025-06-25 20:22:30 -04:00
reader_native.h
…
reader_xyz.cpp
improve error message and labelmap detection
2024-09-21 22:20:24 -04:00
reader_xyz.h
…
reader.cpp
…
reader.h
cosmetic
2025-06-12 22:34:56 -04:00
region_block.cpp
whitespace
2024-10-24 09:43:36 -06:00
region_block.h
give Region2VMD class access to protected members of region style classes
2025-02-08 18:05:57 -05:00
region_cone.cpp
improve error messages
2025-02-12 16:31:51 -05:00
region_cone.h
give Region2VMD class access to protected members of region style classes
2025-02-08 18:05:57 -05:00
region_cylinder.cpp
consolidate replicated enum to base class header and inside the class definition
2024-08-31 02:00:30 -04:00
region_cylinder.h
give Region2VMD class access to protected members of region style classes
2025-02-08 18:05:57 -05:00
region_deprecated.cpp
…
region_deprecated.h
…
region_ellipsoid.cpp
make certain variable indices are initialized
2025-02-28 03:43:58 -05:00
region_ellipsoid.h
add support for ellipsoid regions
2025-02-10 00:05:42 -05:00
region_intersect.cpp
…
region_intersect.h
…
region_plane.cpp
make certain that nstyle is always initialized and detect partial variable setups
2025-02-27 23:28:19 -05:00
region_plane.h
Merge branch 'develop' into patch-4
2025-02-26 10:40:41 -05:00
region_prism.cpp
remove whitespace from region_prism.cpp
2024-12-16 19:57:41 +02:00
region_prism.h
add support to prism regions to be exported to VMD
2025-02-09 10:16:30 -05:00
region_sphere.cpp
whitespace
2024-10-24 09:43:36 -06:00
region_sphere.h
give Region2VMD class access to protected members of region style classes
2025-02-08 18:05:57 -05:00
region_union.cpp
…
region_union.h
…
region.cpp
improve error messages
2025-02-12 16:31:51 -05:00
region.h
make certain that nstyle is always initialized and detect partial variable setups
2025-02-27 23:28:19 -05:00
replicate.cpp
add explanations for "before/after simulation box is defined" errors
2025-03-21 20:30:47 -04:00
replicate.h
apply clang-format
2024-07-22 23:58:10 -04:00
rerun.cpp
add explanations for "before/after simulation box is defined" errors
2025-03-21 20:30:47 -04:00
rerun.h
…
reset_atoms_id.cpp
add explanations for "before/after simulation box is defined" errors
2025-03-21 20:30:47 -04:00
reset_atoms_id.h
…
reset_atoms_image.cpp
add explanations for "before/after simulation box is defined" errors
2025-03-21 20:30:47 -04:00
reset_atoms_image.h
…
reset_atoms_mol.cpp
update for consistency with docs
2025-05-15 23:16:31 -04:00
reset_atoms_mol.h
…
respa.cpp
fix some issues flagged by coverity scan
2025-01-14 22:23:24 -05:00
respa.h
…
run.cpp
add explanations for "before/after simulation box is defined" errors
2025-03-21 20:30:47 -04:00
run.h
…
safe_pointers.h
make C++11 compatible
2025-02-13 20:39:18 -05:00
set.cpp
Merge branch 'develop' into rheo
2025-06-24 20:29:18 -04:00
set.h
Merge branch 'develop' into rheo
2025-06-24 20:29:18 -04:00
special.cpp
…
special.h
…
suffix.h
…
table_file_reader.cpp
…
table_file_reader.h
…
tabular_function.cpp
…
tabular_function.h
update a few more rounding cases with std::lround()
2025-06-23 23:17:14 -04:00
text_file_reader.cpp
enable PotentialFileReader class to change line buffer size
2025-05-13 06:02:10 -04:00
text_file_reader.h
clarify
2025-02-12 21:47:11 -05:00
thermo.cpp
add support for outputting the same temperature, pressure, and potential energy as the thermo output
2025-03-27 17:14:06 -04:00
thermo.h
add support for outputting the same temperature, pressure, and potential energy as the thermo output
2025-03-27 17:14:06 -04:00
timer.cpp
Fix typo in src/timer.cpp
2025-04-24 07:53:05 -04:00
timer.h
Timer::_timeout should be double and it should be allowed to have fractions.
2024-06-29 03:43:26 -04:00
tokenizer.cpp
flag move constructor and swap function as noexcept for improved performance
2025-06-24 06:12:49 -04:00
tokenizer.h
flag move constructor and swap function as noexcept for improved performance
2025-06-24 06:12:49 -04:00
universe.cpp
reformat source
2025-04-05 00:53:28 -04:00
universe.h
…
update.cpp
refactor handling of plugin loading to make plugin a global property
2025-06-11 02:52:28 -04:00
update.h
…
utils.cpp
avoid comparison with different signedness
2025-06-28 02:01:48 -04:00
utils.h
add overload to utils::print() so it can be used without FILE pointer
2025-06-06 11:29:12 -04:00
variable.cpp
use qualified auto
2025-06-25 00:46:11 -04:00
variable.h
simplify by returning new variable index in creator function and avoid calling finder
2025-06-13 04:37:09 -04:00
velocity.cpp
add explanations for "before/after simulation box is defined" errors
2025-03-21 20:30:47 -04:00
velocity.h
…
verlet.cpp
add url for warning 28
2025-03-12 07:28:58 -06:00
verlet.h
…
version.h
flag as development version
2025-06-13 02:18:35 -04:00
write_coeff.cpp
remove redundant part from logical expressions
2025-06-24 05:47:36 -04:00
write_coeff.h
apply clang-format
2024-10-06 00:25:53 -04:00
write_data.cpp
add explanations for "before/after simulation box is defined" errors
2025-03-21 20:30:47 -04:00
write_data.h
when using "write_data" with "noinit" and "pair ij" generate missing pair coeffs by calling Pair::init_one()
2024-08-06 06:17:44 -04:00
write_dump.cpp
change how internal vars are defined by various commands, enable Python class to return a numeric value directly (for speed)
2025-05-15 16:37:41 -06:00
write_dump.h
apply clang-format
2024-10-06 00:25:53 -04:00
write_restart.cpp
add explanations for "before/after simulation box is defined" errors
2025-03-21 20:30:47 -04:00
write_restart.h
…