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ed627579f6b78147e952767b65bc95375f8ca21b
lammps-gran-kokkos/src
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jtclemm 080df8cf74 BPM plastic citation info
2025-01-30 11:22:06 -07:00
..
ADIOS
…
AMOEBA
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
ASPHERE
more fix::init() checks and some clang-formatting for NH style classes
2024-12-27 08:44:02 -05:00
ATC
add package removal warnings and GNU make deprecation warnings
2024-09-18 15:43:56 -04:00
AWPMD
add package removal warnings and GNU make deprecation warnings
2024-09-18 15:43:56 -04:00
BOCS
validate that a non-temperature compute has not been replaced without fix_modify
2024-12-23 20:24:24 -05:00
BODY
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
BPM
BPM plastic citation info
2025-01-30 11:22:06 -07:00
BROWNIAN
fix minor issues
2025-01-16 21:22:41 -05:00
CG-DNA
get rid of some non-ASCII characters
2024-09-25 22:01:42 -04:00
CG-SPICA
Update angle_spica.cpp
2024-09-20 20:53:22 +02:00
CLASS2
Update extract of bond_class2.cpp
2024-10-11 10:42:01 +02:00
COLLOID
Revert changes to pair lubricate base class
2024-10-03 15:59:27 -06:00
COLVARS
Merge branch 'develop' into cmake-cpp-std-deprecation
2025-01-12 21:47:02 -05:00
COMPRESS
deprecate COMPRESS and VTK package from GNU build
2024-09-18 16:22:34 -04:00
CORESHELL
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DEPEND
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DIELECTRIC
silence compiler warning
2024-10-13 19:24:35 -04:00
DIFFRACTION
small corrections in the DIFFRACTION package, mostly cosmetic
2024-09-02 06:26:27 -04:00
DIPOLE
add extract() function to angle_dipole.cpp
2024-09-20 19:35:46 +02:00
DPD-BASIC
get rid of some non-ASCII characters
2024-09-25 22:01:42 -04:00
DPD-MESO
Adding missing header file
2024-07-25 18:15:34 -06:00
DPD-REACT
work around the requirement that fmt::format() needs a constexpr string as format
2025-01-23 00:13:27 -05:00
DPD-SMOOTH
Adding remap v restriction to doc files
2024-07-26 17:43:04 -06:00
DRUDE
must flag function as override after adding virtual function in base class
2025-01-28 05:37:24 -05:00
EFF
more fix::init() checks and some clang-formatting for NH style classes
2024-12-27 08:44:02 -05:00
ELECTRODE
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
EXTRA-COMMAND
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
EXTRA-COMPUTE
revert workarounds in compute rdf and adf now that the issue is fixed at the root
2025-01-16 00:38:31 -05:00
EXTRA-DUMP
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
EXTRA-FIX
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
EXTRA-MOLECULE
constant was denormal. increase to become normal
2025-01-18 11:37:20 -05:00
EXTRA-PAIR
follow LAMMPS programming style more closely
2025-01-18 11:37:53 -05:00
FEP
plug memory leaks in testers
2024-08-20 09:19:58 -04:00
fmt
Revert "apply workarounds for (probably bogus) warnings or errors from nvcc"
2025-01-23 12:19:24 -05:00
GPU
Merge branch 'develop' into cmake-cpp-std-deprecation
2025-01-12 21:47:02 -05:00
GRANULAR
Merge pull request #4409 from willzunker/mdr-rebase2
2025-01-28 16:33:27 -05:00
H5MD
replace atoi() with std::stoi()
2024-07-30 21:50:44 -04:00
INTEL
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
INTERLAYER
apply clang-format to some pair style headers
2024-08-22 15:43:55 -04:00
KIM
Single process errors in pair style kim reported using error->one
2025-01-07 12:29:34 -06:00
KOKKOS
Fix issue with Kokkos QEq and ACKS2 when atoms are added and the neighlist isn't marked as rebuilt, original code by @alphataubio
2025-01-28 10:14:28 -07:00
KSPACE
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
LATBOLTZ
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
LEPTON
follow LAMMPS programming style more closely
2025-01-18 11:37:53 -05:00
MACHDYN
avoid 32-bit integer overflow by reordering
2024-12-27 11:35:28 -05:00
MAKE
Merge branch 'develop' into cmake-cpp-std-deprecation
2025-01-12 21:47:02 -05:00
MANIFOLD
validate that a non-temperature compute has not been replaced without fix_modify
2024-12-23 20:24:24 -05:00
MANYBODY
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
MC
validate that a non-temperature compute has not been replaced without fix_modify
2024-12-23 20:24:24 -05:00
MDI
make compatible with -DLAMMPS_BIGBIG
2024-08-21 22:32:29 -04:00
MEAM
address warnings reported by coverity scan
2025-01-17 05:12:40 -05:00
MESONT
add extract() function to angle_mesocnt.cpp
2024-10-14 11:30:20 +02:00
MGPT
silence compiler warnings
2024-08-18 11:02:01 -04:00
MISC
silence CodeQL warnings about potential overflows
2025-01-21 22:41:41 -05:00
ML-HDNNP
…
ML-IAP
get rid of some non-ASCII characters
2024-09-25 22:01:42 -04:00
ML-PACE
apply clang-format to some pair style headers
2024-08-22 15:43:55 -04:00
ML-POD
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
ML-QUIP
Merge branch 'develop' into quick-regression
2024-09-05 17:23:52 -04:00
ML-RANN
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ML-SNAP
Removed debug comments/old printfs etc.
2025-01-21 17:09:04 +01:00
ML-UF3
get rid of some non-ASCII characters
2024-09-25 22:01:42 -04:00
MOFFF
add extract() function to angle_cosine_buck6d.cpp
2024-10-11 10:49:45 +02:00
MOLECULE
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
MOLFILE
replace atoi() with std::stoi()
2024-07-30 21:50:44 -04:00
NETCDF
MPI bugfix for dump netcdf from Paul Coffman
2025-01-08 21:18:03 -05:00
OPENMP
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
OPT
Merge branch 'develop' into quick-regression
2024-08-31 23:16:27 -04:00
ORIENT
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PERI
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PHONON
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
PLUGIN
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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
use command-line consistently where applicable and drop "line" where not
2024-12-27 04:03:41 -05:00
PYTHON
replace atoi()/atof() with std::stoX()
2024-07-30 16:25:39 -04:00
QEQ
replace defines with static constexpr
2025-01-09 21:32:58 -05:00
QMMM
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QTB
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
REACTION
revert changes requested by @akohlmey
2024-10-03 11:39:24 -04:00
REAXFF
work around the requirement that fmt::format() needs a constexpr string as format
2025-01-23 00:13:27 -05:00
REPLICA
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
RHEO
Missed file, whitespace
2024-12-02 10:05:12 -07:00
RIGID
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
SCAFACOS
…
SHOCK
make coverity scan happy
2025-01-18 11:54:48 -05:00
SMTBQ
get rid of some non-ASCII characters
2024-09-25 22:01:42 -04:00
SPH
Missing space between words
2024-11-04 16:09:10 -07:00
SPIN
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
SRD
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
STUBS
…
TALLY
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UEF
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
VORONOI
fix some issues flagged by coverity scan
2025-01-14 22:23:24 -05:00
VTK
Merge branch 'develop' into cmake-cpp-std-deprecation
2025-01-12 21:47:02 -05:00
YAFF
add extract() function to angle_cross.cpp
2024-10-12 15:17:07 +02:00
.clang-format
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.gitignore
Initial plastic BPM bond style
2025-01-29 15:25:55 -07:00
accelerator_kokkos.h
Fix issues in KOKKOS package
2024-12-03 16:20:34 -08:00
accelerator_omp.h
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angle_deprecated.cpp
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angle_deprecated.h
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angle_hybrid.cpp
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
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
angle_write.h
apply clang-format
2024-10-06 00:25:53 -04:00
angle_zero.cpp
improve error messages
2024-12-09 09:08:22 -05:00
angle_zero.h
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angle.cpp
add kokkosable variable
2024-06-27 22:31:59 -06:00
angle.h
apply clang-format
2024-10-06 00:25:53 -04:00
arg_info.cpp
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arg_info.h
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atom_map.cpp
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atom_map.h
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atom_masks.h
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atom_vec_atomic.cpp
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atom_vec_atomic.h
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atom_vec_body.cpp
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atom_vec_body.h
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atom_vec_charge.cpp
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atom_vec_charge.h
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atom_vec_ellipsoid.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
atom_vec_ellipsoid.h
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atom_vec_hybrid.cpp
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atom_vec_hybrid.h
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atom_vec_line.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
atom_vec_line.h
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atom_vec_sphere.cpp
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atom_vec_sphere.h
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atom_vec_tri.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
atom_vec_tri.h
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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
New release date 19 November 2024
2024-11-19 02:13:54 -05:00
atom.h
first try at implementing lammps_extract_atom_size()
2024-08-30 22:50:42 -04:00
balance.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
balance.h
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body.cpp
…
body.h
…
bond_deprecated.cpp
…
bond_deprecated.h
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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
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bond_zero.h
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bond.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
bond.h
apply clang-format
2024-10-06 00:25:53 -04:00
change_box.cpp
…
change_box.h
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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
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comm_brick.cpp
Merge branch 'develop' into rheo
2024-10-30 08:24:54 -06:00
comm_brick.h
Merge branch 'develop' into rheo
2024-10-30 08:24:54 -06:00
comm_tiled.cpp
Fix memory corruption in comm_tiled_kokkos
2024-12-18 15:59:42 -07:00
comm_tiled.h
Fix memory corruption in comm_tiled_kokkos
2024-12-18 15:59:42 -07:00
comm.cpp
Merge branch 'develop' into rheo
2024-10-30 08:24:54 -06:00
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
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compute_angle_local.cpp
fix typos
2024-10-23 21:07:39 -04:00
compute_angle_local.h
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compute_angle.cpp
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compute_angle.h
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compute_angmom_chunk.cpp
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compute_angmom_chunk.h
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compute_bond_local.cpp
fix typos
2024-10-23 21:07:39 -04:00
compute_bond_local.h
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compute_bond.cpp
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compute_bond.h
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compute_centro_atom.cpp
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compute_centro_atom.h
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compute_centroid_stress_atom.cpp
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compute_centroid_stress_atom.h
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compute_chunk_atom.cpp
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compute_chunk_atom.h
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compute_chunk_spread_atom.cpp
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compute_chunk_spread_atom.h
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compute_chunk.cpp
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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
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compute_cna_atom.cpp
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compute_cna_atom.h
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compute_com_chunk.cpp
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compute_com_chunk.h
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compute_com.cpp
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compute_com.h
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compute_coord_atom.cpp
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compute_coord_atom.h
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compute_count_type.cpp
always return integers for counts
2024-04-18 11:00:02 -04:00
compute_count_type.h
…
compute_deprecated.cpp
…
compute_deprecated.h
…
compute_dihedral_local.cpp
fix typos
2024-10-23 21:07:39 -04:00
compute_dihedral_local.h
…
compute_dihedral.cpp
…
compute_dihedral.h
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compute_dipole_chunk.cpp
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compute_dipole_chunk.h
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compute_dipole.cpp
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compute_dipole.h
apply clang-format
2024-10-06 00:25:53 -04:00
compute_displace_atom.cpp
…
compute_displace_atom.h
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compute_erotate_sphere_atom.cpp
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compute_erotate_sphere_atom.h
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compute_erotate_sphere.cpp
…
compute_erotate_sphere.h
…
compute_fragment_atom.cpp
…
compute_fragment_atom.h
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compute_global_atom.cpp
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compute_global_atom.h
apply clang-format
2024-10-06 00:25:53 -04:00
compute_group_group.cpp
…
compute_group_group.h
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compute_gyration_chunk.cpp
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compute_gyration_chunk.h
…
compute_gyration.cpp
…
compute_gyration.h
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compute_heat_flux.cpp
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compute_heat_flux.h
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compute_improper_local.cpp
enabled and apply clang-format
2024-10-19 11:02:53 -04:00
compute_improper_local.h
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compute_improper.cpp
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compute_improper.h
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compute_inertia_chunk.cpp
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compute_inertia_chunk.h
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compute_ke_atom.cpp
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compute_ke_atom.h
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compute_ke.cpp
…
compute_ke.h
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compute_msd_chunk.cpp
apply clang-format
2024-10-05 22:25:07 -04:00
compute_msd_chunk.h
store 'nchunk for msd' on first pass
2024-07-06 15:57:18 -04:00
compute_msd.cpp
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compute_msd.h
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compute_omega_chunk.cpp
…
compute_omega_chunk.h
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compute_orientorder_atom.cpp
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compute_orientorder_atom.h
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compute_pair_local.cpp
small cleanup and modernization
2024-10-22 10:25:22 -04:00
compute_pair_local.h
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compute_pair.cpp
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compute_pair.h
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compute_pe_atom.cpp
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compute_pe_atom.h
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compute_pe.cpp
…
compute_pe.h
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compute_pressure.cpp
Fix massive performance regression on GPUs with Kokkos version of fix npt
2025-01-22 14:22:09 -07:00
compute_pressure.h
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compute_property_atom.cpp
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compute_property_atom.h
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compute_property_chunk.cpp
…
compute_property_chunk.h
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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
revert workarounds in compute rdf and adf now that the issue is fixed at the root
2025-01-16 00:38:31 -05:00
compute_rdf.h
…
compute_reduce_chunk.cpp
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compute_reduce_chunk.h
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compute_reduce_region.cpp
apply clang-format
2024-10-05 22:25:07 -04:00
compute_reduce_region.h
…
compute_reduce.cpp
increment bugfix for "inputs local"
2025-01-14 07:06:37 -05:00
compute_reduce.h
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compute_slice.cpp
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compute_slice.h
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compute_stress_atom.cpp
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compute_stress_atom.h
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compute_temp_chunk.cpp
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compute_temp_chunk.h
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compute_temp_com.cpp
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compute_temp_com.h
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compute_temp_deform.cpp
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compute_temp_deform.h
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compute_temp_partial.cpp
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compute_temp_partial.h
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compute_temp_profile.cpp
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compute_temp_profile.h
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compute_temp_ramp.cpp
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compute_temp_ramp.h
…
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
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compute_temp.cpp
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compute_temp.h
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compute_torque_chunk.cpp
…
compute_torque_chunk.h
…
compute_vacf.cpp
…
compute_vacf.h
…
compute_vcm_chunk.cpp
…
compute_vcm_chunk.h
…
compute.cpp
remove backward compatibility for compute_modify extra and compute_modify dynamic
2025-01-23 04:52:05 -05:00
compute.h
added Compute::modify_param() function.
2025-01-23 04:51:12 -05:00
create_atoms.cpp
add overloads for Error::all() and Error::one() that can point out the location of a faulty argument
2025-01-15 23:12:11 -05:00
create_atoms.h
…
create_bonds.cpp
simplify logic for checking whether occasional neight list needs to be rebuilt
2024-07-22 14:11:04 -06:00
create_bonds.h
…
create_box.cpp
apply clang-format
2024-10-05 22:25:07 -04:00
create_box.h
…
delete_atoms.cpp
apply clang-format
2024-10-05 22:25:07 -04:00
delete_atoms.h
first draft delete_atoms/kk
2024-09-15 12:20:12 -04:00
delete_bonds.cpp
delete_bonds: direct type label support
2024-05-11 14:05:48 -04:00
delete_bonds.h
…
Depend.sh
Update GNU Make for new file
2024-11-08 14:42:59 -08:00
deprecated.cpp
…
deprecated.h
apply clang-format
2024-10-06 00:25:53 -04:00
dihedral_deprecated.cpp
…
dihedral_deprecated.h
…
dihedral_hybrid.cpp
update deallocate, suffix flags
2024-06-27 22:36:15 -06:00
dihedral_hybrid.h
update deallocate, suffix flags
2024-06-27 22:36:15 -06:00
dihedral_write.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
dihedral_write.h
apply clang-format
2024-10-06 00:25:53 -04:00
dihedral_zero.cpp
…
dihedral_zero.h
…
dihedral.cpp
add kokkosable variable
2024-06-27 22:31:59 -06:00
dihedral.h
apply clang-format
2024-10-06 00:25:53 -04:00
displace_atoms.cpp
…
displace_atoms.h
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domain.cpp
Clarifying ambiguous remap comment
2024-12-09 11:34:53 -07:00
domain.h
apply clang-format
2024-10-06 00:25:53 -04:00
dump_atom.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
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
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
dump_custom.h
apply clang-format
2024-10-06 00:25:53 -04:00
dump_deprecated.cpp
…
dump_deprecated.h
…
dump_grid_vtk.cpp
…
dump_grid_vtk.h
…
dump_grid.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
dump_grid.h
…
dump_image.cpp
avoid double initialization and potential double free
2025-01-21 11:24:01 -05:00
dump_image.h
apply clang-format
2024-10-06 00:25:53 -04:00
dump_local.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
dump_local.h
…
dump_movie.cpp
…
dump_movie.h
…
dump_xyz.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
dump_xyz.h
…
dump.cpp
avoid 32-bit integer overflow by reordering
2024-12-27 11:35:28 -05:00
dump.h
dump custom, 'typelabel' attribute
2024-05-27 23:58:58 -04:00
error.cpp
avoid segfault on command line errors
2025-01-26 21:45:12 -05:00
error.h
add option to suppress printing the last command
2025-01-16 21:11:27 -05:00
ewald_const.h
…
exceptions.h
…
Fetch.sh
…
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
…
fix_adapt.cpp
fix cut-n-paste bug
2024-09-24 10:56:46 -04:00
fix_adapt.h
…
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
…
fix_ave_atom.h
…
fix_ave_chunk.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
fix_ave_chunk.h
revert fix_ave_chunk changes
2024-12-15 17:19:16 -08:00
fix_ave_correlate.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
fix_ave_correlate.h
…
fix_ave_grid.cpp
fix some more minor memory issues flagged by coverity scan
2025-01-15 08:23:58 -05:00
fix_ave_grid.h
apply clang-format
2024-08-21 15:17:28 -04:00
fix_ave_histo_weight.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
fix_ave_histo_weight.h
…
fix_ave_histo.cpp
Remove unused variables to prevent compiler warnings
2025-01-27 10:43:44 -07:00
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
convert fix ave/histo to have improved error messages
2025-01-23 22:29:56 -05:00
fix_ave_time.h
add support to flag failed arguments for calls to expand_args()
2025-01-17 10:40:34 -05:00
fix_aveforce.cpp
…
fix_aveforce.h
…
fix_balance.cpp
…
fix_balance.h
apply clang-format
2024-10-04 19:41:59 -04:00
fix_bond_history.cpp
apply clang-format
2024-07-22 23:58:10 -04:00
fix_bond_history.h
apply clang-format
2024-10-04 19:41:59 -04:00
fix_box_relax.cpp
validate that a non-temperature compute has not been replaced without fix_modify
2024-12-23 20:24:24 -05:00
fix_box_relax.h
…
fix_deform.cpp
remove whitespaces
2024-08-06 01:21:02 -04:00
fix_deform.h
Improvements & bug fixes to fix def/press
2024-04-19 15:14:42 -06:00
fix_deposit.cpp
adapt to LAMMPS programming style
2025-01-11 18:05:16 -05:00
fix_deposit.h
apply clang-format
2024-07-22 23:58:10 -04:00
fix_deprecated.cpp
…
fix_deprecated.h
…
fix_dt_reset.cpp
…
fix_dt_reset.h
…
fix_dummy.cpp
…
fix_dummy.h
…
fix_efield.cpp
apply clang-format
2024-09-25 18:48:47 -04:00
fix_efield.h
Update fix_efield.h
2024-09-04 16:11:17 -04:00
fix_enforce2d.cpp
…
fix_enforce2d.h
…
fix_evaporate.cpp
…
fix_evaporate.h
…
fix_external.cpp
get access to the applied external force from the fix
2024-11-24 22:25:38 -05:00
fix_external.h
…
fix_gravity.cpp
…
fix_gravity.h
…
fix_group.cpp
…
fix_group.h
…
fix_halt.cpp
…
fix_halt.h
…
fix_heat.cpp
…
fix_heat.h
…
fix_indent.cpp
remove pointless check
2024-07-06 09:55:41 -04:00
fix_indent.h
apply clang-format
2024-10-06 00:25:53 -04:00
fix_langevin.cpp
Fix small memory leak, add debug RNG
2025-01-20 17:37:32 -07:00
fix_langevin.h
…
fix_lineforce.cpp
…
fix_lineforce.h
…
fix_minimize.cpp
…
fix_minimize.h
…
fix_momentum.cpp
…
fix_momentum.h
…
fix_move.cpp
…
fix_move.h
…
fix_neigh_history.cpp
…
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
…
fix_nh.cpp
validate that a non-temperature compute has not been replaced without fix_modify
2024-12-23 20:24:24 -05:00
fix_nh.h
…
fix_nph_sphere.cpp
…
fix_nph_sphere.h
…
fix_nph.cpp
…
fix_nph.h
…
fix_npt_sphere.cpp
…
fix_npt_sphere.h
…
fix_npt.cpp
…
fix_npt.h
…
fix_nve_limit.cpp
…
fix_nve_limit.h
added fix nve/limit/kk
2024-08-19 20:58:41 -04:00
fix_nve_noforce.cpp
…
fix_nve_noforce.h
…
fix_nve_sphere.cpp
…
fix_nve_sphere.h
…
fix_nve.cpp
error out when fix nve is used with additional arguments
2024-10-13 19:34:56 -04:00
fix_nve.h
…
fix_nvt_sllod.cpp
…
fix_nvt_sllod.h
apply clang-format
2024-07-22 23:58:10 -04:00
fix_nvt_sphere.cpp
…
fix_nvt_sphere.h
…
fix_nvt.cpp
…
fix_nvt.h
…
fix_pair.cpp
…
fix_pair.h
…
fix_planeforce.cpp
…
fix_planeforce.h
…
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
…
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
…
fix_print.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
fix_print.h
…
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
…
fix_read_restart.h
…
fix_recenter.cpp
whitespace
2024-10-05 23:07:50 -04:00
fix_recenter.h
first draft fix recenter/kk and unit test
2024-07-30 03:30:38 -04:00
fix_respa.cpp
…
fix_respa.h
…
fix_restrain.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
fix_restrain.h
…
fix_setforce.cpp
…
fix_setforce.h
…
fix_spring_chunk.cpp
…
fix_spring_chunk.h
…
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_spring.h
…
fix_store_atom.cpp
…
fix_store_atom.h
apply clang-format
2024-07-22 23:58:10 -04:00
fix_store_force.cpp
…
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
…
fix_store_state.h
apply clang-format
2024-07-22 23:58:10 -04:00
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
…
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
…
fix_thermal_conductivity.cpp
…
fix_thermal_conductivity.h
…
fix_vector.cpp
fix incorrect extvector setting bug for using fix vector with fixes
2024-12-14 23:11:48 -05:00
fix_vector.h
…
fix_viscous.cpp
…
fix_viscous.h
…
fix_wall_harmonic.cpp
…
fix_wall_harmonic.h
…
fix_wall_lj93.cpp
…
fix_wall_lj93.h
…
fix_wall_lj126.cpp
…
fix_wall_lj126.h
…
fix_wall_lj1043.cpp
…
fix_wall_lj1043.h
…
fix_wall_morse.cpp
…
fix_wall_morse.h
…
fix_wall_reflect.cpp
…
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
Merge pull request #4142 from jrgissing/count/types-return_integer_for_lj_units
2024-05-13 11:48:35 -06:00
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
…
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
2 bug fixes
2024-08-21 10:28:24 -06:00
group.cpp
fix typos
2024-10-25 18:52:50 -04:00
group.h
…
hashlittle.cpp
…
hashlittle.h
…
image.cpp
precompute random numbers to avoid memory corruption with multi-threading
2024-08-15 00:25:28 -04:00
image.h
…
imbalance_group.cpp
…
imbalance_group.h
…
imbalance_neigh.cpp
…
imbalance_neigh.h
…
imbalance_store.cpp
…
imbalance_store.h
…
imbalance_time.cpp
…
imbalance_time.h
…
imbalance_var.cpp
…
imbalance_var.h
…
imbalance.cpp
…
imbalance.h
apply clang-format
2024-10-06 00:25:53 -04:00
improper_deprecated.cpp
…
improper_deprecated.h
…
improper_hybrid.cpp
update deallocate, suffix flags
2024-06-27 22:36:15 -06:00
improper_hybrid.h
update deallocate, suffix flags
2024-06-27 22:36:15 -06:00
improper_zero.cpp
…
improper_zero.h
…
improper.cpp
add kokkosable variable
2024-06-27 22:31:59 -06:00
improper.h
apply clang-format
2024-10-06 00:25:53 -04:00
info.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
info.h
output embedded fmt lib version info with help flag and info config command
2024-12-26 23:36:46 -05:00
input.cpp
use command-line consistently where applicable and drop "line" where not
2024-12-27 04:03:41 -05:00
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
…
kspace_deprecated.cpp
…
kspace_deprecated.h
…
kspace.cpp
…
kspace.h
add missing constants to enumerators
2024-10-10 08:00:38 -04:00
label_map.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
label_map.h
dump custom, 'typelabel' attribute
2024-05-27 23:58:58 -04:00
lammps.cpp
avoid segfault on command line errors
2025-01-26 21:45:12 -05:00
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
remove whitespace
2024-04-08 10:49:53 -06:00
lattice.h
…
library.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
library.h
add a lammps_eval() function to the C library interface and all derived wrappers
2025-01-12 00:39:18 -05:00
lmpfftsettings.h
cleanup
2024-08-29 18:20:41 +00:00
lmppython.cpp
…
lmppython.h
…
lmprestart.h
…
lmptype.h
improve wording
2025-01-12 21:56:54 -05:00
main.cpp
separately catch exceptions thrown by new
2024-07-03 22:20:06 -04:00
Make.sh
…
Makefile
add tool for checking whether fmt::print() statements have crept in
2025-01-23 10:26:56 -05:00
Makefile.list
…
Makefile.package.empty
…
Makefile.package.settings.empty
…
Makefile.print
…
math_const.h
…
math_eigen_impl.h
…
math_eigen.cpp
more debugging
2024-04-03 11:11:16 -06:00
math_eigen.h
add optional argument to enable overriding sort order or eigenvalues/vectors
2024-04-02 23:28:14 -04:00
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
…
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
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
min.h
apply clang-format
2024-07-22 23:58:10 -04:00
minimize.cpp
…
minimize.h
…
modify.cpp
remove write_data support from BPM bond styles again and consolidate names
2024-10-27 22:06:56 -04:00
modify.h
apply clang-format
2024-07-22 23:58:10 -04:00
molecule.cpp
Merge branch 'lammps:develop' into alphataubio-kokkos-fixes
2024-09-04 21:05:58 -04:00
molecule.h
…
my_page.cpp
Edits to devleoper doc files 2
2024-08-15 17:12:39 -06:00
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
…
nbin_multi.h
…
nbin_standard.cpp
…
nbin_standard.h
…
nbin.cpp
…
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
must not set to unique if request is for skip list. only check for smallest pair cutoff.
2025-01-16 10:26:48 -05:00
neighbor.h
apply clang-format
2024-07-31 06:49:55 -04:00
npair_bin_ghost.cpp
…
npair_bin_ghost.h
…
npair_bin.cpp
…
npair_bin.h
…
npair_copy.cpp
…
npair_copy.h
…
npair_halffull.cpp
…
npair_halffull.h
remove redundant and problem causing NP_INTRA flag
2024-06-10 06:46:22 -04:00
npair_multi_old.cpp
…
npair_multi_old.h
…
npair_multi.cpp
…
npair_multi.h
…
npair_nsq_ghost.cpp
…
npair_nsq_ghost.h
…
npair_nsq.cpp
…
npair_nsq.h
…
npair_respa_bin.cpp
…
npair_respa_bin.h
…
npair_respa_nsq.cpp
…
npair_respa_nsq.h
…
npair_skip_respa.cpp
support molskip for r-RESPA neighbor lists
2024-06-09 10:31:16 -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
…
npair_skip_size_off2on_oneside.h
…
npair_skip_size_off2on.cpp
…
npair_skip_size_off2on.h
…
npair_skip.cpp
small tweaks
2024-06-09 12:03:40 -04:00
npair_skip.h
remove redundant and problem causing NP_INTRA flag
2024-06-10 06:46:22 -04:00
npair_trim.cpp
…
npair_trim.h
…
npair.cpp
whitespace
2024-07-23 05:09:33 -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
…
ntopo_angle_all.h
…
ntopo_angle_partial.cpp
…
ntopo_angle_partial.h
…
ntopo_angle_template.cpp
…
ntopo_angle_template.h
…
ntopo_bond_all.cpp
…
ntopo_bond_all.h
…
ntopo_bond_partial.cpp
…
ntopo_bond_partial.h
…
ntopo_bond_template.cpp
…
ntopo_bond_template.h
…
ntopo_dihedral_all.cpp
…
ntopo_dihedral_all.h
…
ntopo_dihedral_partial.cpp
…
ntopo_dihedral_partial.h
…
ntopo_dihedral_template.cpp
…
ntopo_dihedral_template.h
…
ntopo_improper_all.cpp
…
ntopo_improper_all.h
…
ntopo_improper_partial.cpp
…
ntopo_improper_partial.h
…
ntopo_improper_template.cpp
…
ntopo_improper_template.h
…
ntopo.cpp
…
ntopo.h
…
omp_compat.h
…
output.cpp
avoid uninitialized access to next_thermo and next_restart from reset_dt()
2024-08-20 00:12:29 -04:00
output.h
…
pack.h
…
Package.sh
…
pair_born.cpp
…
pair_born.h
…
pair_buck_coul_cut.cpp
…
pair_buck_coul_cut.h
…
pair_buck.cpp
…
pair_buck.h
…
pair_coul_cut.cpp
…
pair_coul_cut.h
…
pair_coul_debye.cpp
…
pair_coul_debye.h
…
pair_coul_dsf.cpp
…
pair_coul_dsf.h
…
pair_coul_wolf.cpp
…
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
apply clang-format
2024-07-22 23:58:10 -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
…
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
Remove unused variables to prevent compiler warnings
2025-01-27 10:43:44 -07:00
pair_hybrid_scaled.h
Fixed merge conflict
2025-01-15 14:14:51 -07:00
pair_hybrid.cpp
support molskip for r-RESPA neighbor lists
2024-06-09 10:31:16 -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
…
pair_lj_cut_coul_cut.h
…
pair_lj_cut.cpp
…
pair_lj_cut.h
…
pair_lj_expand.cpp
…
pair_lj_expand.h
…
pair_morse.cpp
…
pair_morse.h
…
pair_soft.cpp
Add Kokkos version of pair_style soft
2024-06-04 13:57:51 -06:00
pair_soft.h
Add Kokkos version of pair_style soft
2024-06-04 13:57:51 -06:00
pair_table.cpp
…
pair_table.h
…
pair_yukawa.cpp
…
pair_yukawa.h
…
pair_zbl_const.h
…
pair_zbl.cpp
…
pair_zbl.h
…
pair_zero.cpp
…
pair_zero.h
…
pair.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
pair.h
apply clang-format
2024-07-22 23:58:10 -04:00
platform.cpp
detect C++23 standard
2024-10-03 07:38:44 -04:00
platform.h
Edits to devleoper doc files 2
2024-08-15 17:12:39 -06:00
pointers.h
…
potential_file_reader.cpp
Edits to devleoper doc files 2
2024-08-15 17:12:39 -06:00
potential_file_reader.h
…
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
apply clang-format
2024-07-31 06:49:55 -04:00
read_data.h
…
read_dump.cpp
…
read_dump.h
…
read_restart.cpp
cast return value to void to indicate that we want to ignore the result
2024-08-13 12:36:43 -04:00
read_restart.h
…
reader_native.cpp
try to make coverity happy
2024-08-22 23:55:59 -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
…
region_block.cpp
whitespace
2024-10-24 09:43:36 -06:00
region_block.h
…
region_cone.cpp
consolidate replicated enum to base class header and inside the class definition
2024-08-31 02:00:30 -04:00
region_cone.h
…
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
…
region_deprecated.cpp
…
region_deprecated.h
…
region_ellipsoid.cpp
consolidate replicated enum to base class header and inside the class definition
2024-08-31 02:00:30 -04:00
region_ellipsoid.h
…
region_intersect.cpp
…
region_intersect.h
…
region_plane.cpp
apply clang-format
2024-10-05 22:25:07 -04:00
region_plane.h
apply clang-format
2024-10-06 00:25:53 -04:00
region_prism.cpp
…
region_prism.h
…
region_sphere.cpp
whitespace
2024-10-24 09:43:36 -06:00
region_sphere.h
Update src/region_sphere.h
2024-10-03 09:49:56 -04:00
region_union.cpp
…
region_union.h
…
region.cpp
whitespace
2024-10-24 09:43:36 -06:00
region.h
consolidate replicated enum to base class header and inside the class definition
2024-08-31 02:00:30 -04:00
replicate.cpp
initialize pointers to null in constructor
2024-05-15 13:49:54 -04:00
replicate.h
apply clang-format
2024-07-22 23:58:10 -04:00
rerun.cpp
…
rerun.h
…
reset_atoms_id.cpp
…
reset_atoms_id.h
…
reset_atoms_image.cpp
…
reset_atoms_image.h
…
reset_atoms_mol.cpp
…
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
…
run.h
…
set.cpp
Small doc changes, renaming status variable
2024-07-15 17:19:51 -06:00
set.h
apply clang-format
2024-10-06 00:25:53 -04:00
special.cpp
…
special.h
…
suffix.h
…
table_file_reader.cpp
…
table_file_reader.h
…
tabular_function.cpp
…
tabular_function.h
…
text_file_reader.cpp
be more paranoid about cleaning up
2024-08-20 04:10:15 -04:00
text_file_reader.h
…
thermo.cpp
work around the requirement that fmt::format() needs a constexpr string as format
2025-01-23 00:13:27 -05:00
thermo.h
macOS does not like forward declarations for standard C++ classes
2025-01-12 23:50:33 -05:00
timer.cpp
revert workarounds for Intel ICC 19.x
2025-01-12 20:13:24 -05:00
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
reimplement using C++11
2024-07-30 00:33:44 -04:00
tokenizer.h
small doxygen updates
2024-12-14 21:40:47 -05:00
universe.cpp
use std::stoX() functions
2024-07-30 03:57:23 -04:00
universe.h
…
update.cpp
improve error messages
2025-01-02 19:38:10 -05:00
update.h
…
utils.cpp
implement an utils::print() function similar to fmt::print()
2025-01-23 00:03:30 -05:00
utils.h
remove repeated code
2025-01-23 20:25:14 -05:00
variable.cpp
Merge pull request #4409 from willzunker/mdr-rebase2
2025-01-28 16:33:27 -05:00
variable.h
apply clang-format
2024-10-06 00:25:53 -04:00
velocity.cpp
…
velocity.h
…
verlet.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
verlet.h
…
version.h
correct version header
2024-11-20 11:50:13 -05:00
write_coeff.cpp
use std::stoX() functions
2024-07-30 03:57:23 -04:00
write_coeff.h
apply clang-format
2024-10-06 00:25:53 -04:00
write_data.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
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
use command-line consistently where applicable and drop "line" where not
2024-12-27 04:03:41 -05:00
write_dump.h
apply clang-format
2024-10-06 00:25:53 -04:00
write_restart.cpp
…
write_restart.h
…