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patch_24Aug2020
lammps/src
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Axel Kohlmeyer dc241abb85 Merge pull request #2305 from akohlmey/next_patch_version 
Update version strings for updated patch release
2020-08-24 13:46:50 -04:00
..
ASPHERE
apply simplifications to standard packages
2020-06-29 00:06:28 -04:00
BODY
allow fix nvt/body npt/body and nph/body to be used for groups other than "all"
2020-07-16 17:56:56 -04:00
CLASS2
simplify class2 dihedral and improper
2020-06-29 01:09:43 -04:00
COLLOID
Fix typo
2020-03-14 13:57:48 +09:00
COMPRESS
merged in current master
2020-01-13 10:34:31 -07:00
CORESHELL
inherited single function doesn't match, we need to set single_enable to 0
2020-08-06 16:09:21 -04:00
DEPEND
…
DIPOLE
formatting update
2020-08-04 07:17:28 -04:00
fmt
change fmtlib internal namespace from v7 to v7_lmp to avoid clashes when linking with other fmtlib variants
2020-08-04 19:18:44 -04:00
GPU
Fix typo in pppm_gpu.cpp
2020-08-19 14:25:06 -06:00
GRANULAR
major whitespace cleanup
2020-08-19 18:46:35 -04:00
KIM
silence compiler warnings about signed vs. unsigned ints
2020-08-18 15:51:06 -04:00
KOKKOS
Fix MV2 env variable
2020-08-21 11:08:49 -06:00
KSPACE
fix issues with lj/long pair styles when not using long-range for dispersion
2020-08-22 22:54:38 -04:00
LATTE
more rearranging of include file order to put implementation headers first
2019-07-03 21:57:39 -04:00
MAKE
remove changes to upstream
2020-06-08 09:28:22 -04:00
MANYBODY
zero out additionally allocated struct Param storage
2020-07-11 13:18:04 -04:00
MC
whitespace cleanup: replace tabs and remove trailing blanks
2020-07-29 21:36:24 -04:00
MESSAGE
include required header
2020-03-12 06:59:04 -04:00
MISC
major whitespace cleanup
2020-08-19 18:46:35 -04:00
MLIAP
silence compiler warnings
2020-07-16 21:14:31 -04:00
MOLECULE
major whitespace cleanup
2020-08-19 18:46:35 -04:00
MPIIO
add space for terminating NULL byte in MPIIO dump styles.
2020-07-11 13:19:08 -04:00
MSCG
Fix typo
2020-03-14 13:57:48 +09:00
OPT
remove unused setting and array
2020-08-03 07:44:32 -04:00
PERI
Added cautionary comments
2020-08-08 09:15:56 -06:00
POEMS
more output cleanup in MISC, MLIAP, MOLECULE, and POEMS
2020-06-29 11:48:54 -04:00
PYTHON
silence compiler warnings
2020-07-17 14:02:18 -04:00
QEQ
Replace Atom::count_words with utils::count_words
2020-05-20 15:53:19 -04:00
REPLICA
remove trailing whitespace
2020-06-30 17:48:18 -04:00
RIGID
remove class member that was incorrectly shadowing a base class member
2020-08-20 10:10:03 -04:00
SHOCK
use fmtlib and utils::logmesg() in fix msst
2020-07-05 22:37:59 -04:00
SNAP
Added gradgradflag option to compute mliap
2020-07-07 20:28:18 -06:00
SPIN
Fix whitespace
2020-06-16 07:20:09 -04:00
SRD
Merge pull request #1874 from akohlmey/generalize-box-change-detect
2020-04-15 11:14:45 -04:00
STUBS
a new communicator should have a different number than the old
2020-05-10 14:08:54 -04:00
USER-ADIOS
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-ATC
revert permission change and replace 'b/c' with 'because'
2020-08-10 11:37:52 -04:00
USER-AWPMD
get rid of tabs and trailing whitespace
2020-06-15 17:37:45 -04:00
USER-BOCS
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-CGDNA
Added special_bonds command to input files
2020-07-03 21:03:24 +01:00
USER-CGSDK
make single function consistent with compute
2020-08-07 00:04:59 -04:00
USER-COLVARS
use simplified group->assign
2020-06-28 18:02:35 -04:00
USER-DIFFRACTION
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-DPD
silence compiler warnings about signed vs. unsigned ints
2020-08-18 15:51:06 -04:00
USER-DRUDE
get rid of tabs and trailing whitespace
2020-06-15 17:37:45 -04:00
USER-EFF
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-FEP
replace strstr with utils::strmatch
2020-08-10 16:28:42 -04:00
USER-H5MD
…
USER-INTEL
fix a few more initialization issues in pppm/disp and pppm/disp/intel
2020-08-20 23:42:00 -04:00
USER-LB
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-MANIFOLD
fix signed vs. unsiged warning
2020-08-18 22:46:26 -04:00
USER-MEAMC
improve MEAM file detection in pair_coeff command, get rid of ERRFMT()
2020-06-15 08:18:11 -04:00
USER-MESODPD
update to current master
2020-04-30 11:57:17 -06:00
USER-MESONT
whitespace fixes
2020-07-07 20:25:59 -04:00
USER-MGPT
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-MISC
Merge branch 'master' into gridcomm-tiled
2020-08-20 17:00:55 -04:00
USER-MOFFF
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-MOLFILE
revert reformatting of unrelated file
2020-01-20 09:20:42 -05:00
USER-NETCDF
…
USER-OMP
major whitespace cleanup
2020-08-19 18:46:35 -04:00
USER-PHONON
Fix typo
2020-03-14 13:57:48 +09:00
USER-PLUMED
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-PTM
more strict argument checking and initializing output data to zero
2020-02-26 13:12:39 +01:00
USER-QMMM
…
USER-QTB
change misleading source code formatting
2020-07-04 05:12:35 -04:00
USER-QUIP
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-REACTION
Update fix_bond_react.cpp
2020-06-27 14:00:53 -06:00
USER-REAXC
silence compiler warnings about signed vs. unsigned ints
2020-08-18 15:51:06 -04:00
USER-SCAFACOS
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-SDPD
revert permission change and replace 'b/c' with 'because'
2020-08-10 11:37:52 -04:00
USER-SMD
revert permission change and replace 'b/c' with 'because'
2020-08-10 11:37:52 -04:00
USER-SMTBQ
Convert characters to UTF-8
2020-03-23 09:42:46 -04:00
USER-SPH
Fix whitespace
2020-06-16 07:20:09 -04:00
USER-TALLY
update README
2020-08-14 11:21:51 -04:00
USER-UEF
get rid of tabs and trailing whitespace
2020-06-15 17:37:45 -04:00
USER-VTK
Fix typo
2020-03-14 13:57:48 +09:00
USER-YAFF
Fix typo
2020-03-14 13:57:48 +09:00
VORONOI
silence signed vs. unsigned integer warnings
2020-08-18 14:33:02 -04:00
.gitignore
Added fix_bond_create_angle files
2020-07-03 13:42:16 +01:00
accelerator_kokkos.h
Finalize Kokkos on error exit
2020-02-27 08:51:02 -07:00
accelerator_omp.h
…
angle_deprecated.cpp
small cleanup in "deprecated" styles
2020-07-07 13:40:15 -04:00
angle_deprecated.h
…
angle_hybrid.cpp
ensure that local per-thread storage is completely cleared in hybrid styles.
2020-06-24 17:24:47 -04:00
angle_hybrid.h
headers that directly or indirectly include pointers.h may assume <cstdio> is loaded, too.
2019-06-27 10:12:53 -04:00
angle_zero.cpp
merged in current master
2020-01-13 10:34:31 -07:00
angle_zero.h
headers that directly or indirectly include pointers.h may assume <cstdio> is loaded, too.
2019-06-27 10:12:53 -04:00
angle.cpp
make sure class pointers are initialized to NULL and virial accumulator.
2020-06-24 17:23:20 -04:00
angle.h
merged in current master
2020-01-13 10:34:31 -07:00
atom_map.cpp
merged in current master
2020-01-13 10:34:31 -07:00
atom_map.h
…
atom_masks.h
…
atom_vec_atomic.cpp
changes to enable atom_style hybrid to work
2019-12-02 15:39:54 -07:00
atom_vec_atomic.h
initial refactoring on AtomVec class
2019-11-26 13:42:32 -07:00
atom_vec_body.cpp
must advance buffer while package bonus items, but only when a buffer is given
2020-07-14 12:45:22 -04:00
atom_vec_body.h
add body support, change bonus buf to 1d so can be variable length
2020-07-07 11:34:30 -06:00
atom_vec_charge.cpp
changes to enable atom_style hybrid to work
2019-12-02 15:39:54 -07:00
atom_vec_charge.h
initial refactoring on AtomVec class
2019-11-26 13:42:32 -07:00
atom_vec_ellipsoid.cpp
add missing aspherical particle info to restart files
2020-07-09 11:21:59 -04:00
atom_vec_ellipsoid.h
whitespace fixes
2020-07-07 20:25:59 -04:00
atom_vec_hybrid.cpp
whitespace fixes
2020-07-07 20:25:59 -04:00
atom_vec_hybrid.h
add body support, change bonus buf to 1d so can be variable length
2020-07-07 11:34:30 -06:00
atom_vec_line.cpp
fix buffer size and format bugs in atom_vec_tri.cpp
2020-07-12 15:46:56 -04:00
atom_vec_line.h
add body support, change bonus buf to 1d so can be variable length
2020-07-07 11:34:30 -06:00
atom_vec_sphere.cpp
initialze omega and angmom when read data file
2020-05-15 13:07:34 -06:00
atom_vec_sphere.h
initialze omega and angmom when read data file
2020-05-15 13:07:34 -06:00
atom_vec_tri.cpp
fix buffer size and format bugs in atom_vec_tri.cpp
2020-07-12 15:46:56 -04:00
atom_vec_tri.h
add body support, change bonus buf to 1d so can be variable length
2020-07-07 11:34:30 -06:00
atom_vec.cpp
a few bug fixes for support for multi and triclinic in CommTiled
2020-08-05 15:44:02 -06:00
atom_vec.h
add body support, change bonus buf to 1d so can be variable length
2020-07-07 11:34:30 -06:00
atom.cpp
Merge branch 'master' into write-bonus-data
2020-07-15 15:20:34 -04:00
atom.h
add code to check for duplicate atom IDs in Bodies section
2020-07-14 12:44:50 -04:00
balance.cpp
tweak load balancing output format
2020-08-20 18:51:28 -04:00
balance.h
some more include file consistency changes
2019-06-27 17:11:53 -04:00
body.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
body.h
whitespace fixes
2020-07-07 20:25:59 -04:00
bond_deprecated.cpp
small cleanup in "deprecated" styles
2020-07-07 13:40:15 -04:00
bond_deprecated.h
…
bond_hybrid.cpp
ensure that local per-thread storage is completely cleared in hybrid styles.
2020-06-24 17:24:47 -04:00
bond_hybrid.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
bond_zero.cpp
add support for extracting r0 array to bond style zero
2020-05-18 19:37:54 -04:00
bond_zero.h
add support for extracting r0 array to bond style zero
2020-05-18 19:37:54 -04:00
bond.cpp
make sure class pointers are initialized to NULL and virial accumulator.
2020-06-24 17:23:20 -04:00
bond.h
the first argument to Bond::extract() should be const char * not char *.
2020-05-18 18:15:10 -04:00
change_box.cpp
make more use of utils::logmesg()
2020-07-31 22:16:06 -04:00
change_box.h
…
citeme.cpp
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
citeme.h
more header cleanup
2019-06-27 20:52:23 -04:00
comm_brick.cpp
Fix typo
2020-03-14 13:57:48 +09:00
comm_brick.h
more robust version of atom exchange size
2019-07-09 16:17:54 -06:00
comm_tiled.cpp
remove references to non-existent MPI_Statuses
2020-08-05 17:24:09 -06:00
comm_tiled.h
remove references to non-existent MPI_Statuses
2020-08-05 17:24:09 -06:00
comm.cpp
update output formatting and send all to screen and log
2020-07-22 22:51:47 -04:00
comm.h
Document warning about short communication cutoff vs. bond length based estimate
2020-07-31 11:03:26 -04:00
compute_adf.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_adf.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
compute_aggregate_atom.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_aggregate_atom.h
…
compute_angle_local.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_angle_local.h
…
compute_angle.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_angle.h
…
compute_angmom_chunk.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_angmom_chunk.h
…
compute_bond_local.cpp
merged in current master
2020-01-13 10:34:31 -07:00
compute_bond_local.h
…
compute_bond.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_bond.h
…
compute_centro_atom.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_centro_atom.h
…
compute_centroid_stress_atom.cpp
must skip corresponding per-atom data accumulation if compute_flag for pair or kspace is 0
2020-05-21 11:05:16 -04:00
compute_centroid_stress_atom.h
merged in current master
2020-01-13 10:34:31 -07:00
compute_chunk_atom.cpp
add option to compute chunk/atom to access the number of chunks as a global scalar
2020-07-03 22:19:44 -04:00
compute_chunk_atom.h
add option to compute chunk/atom to access the number of chunks as a global scalar
2020-07-03 22:19:44 -04:00
compute_chunk_spread_atom.cpp
Merge branch 'master' into collected-small-changes
2019-07-30 14:14:11 -04:00
compute_chunk_spread_atom.h
…
compute_cluster_atom.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_cluster_atom.h
…
compute_cna_atom.cpp
make more use of std::string and fmtlib where beneficial
2020-06-25 21:13:14 -04:00
compute_cna_atom.h
…
compute_com_chunk.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_com_chunk.h
…
compute_com.cpp
make certain that the vector storage and the size_vector variable are consistent in computes
2019-07-01 17:25:02 -04:00
compute_com.h
…
compute_contact_atom.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_contact_atom.h
…
compute_coord_atom.cpp
Made orientorder check safer
2020-04-30 21:39:37 -06:00
compute_coord_atom.h
Add Kokkos version of compute coord/atom
2020-02-25 10:22:30 -07:00
compute_deprecated.cpp
small cleanup in "deprecated" styles
2020-07-07 13:40:15 -04:00
compute_deprecated.h
…
compute_dihedral_local.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_dihedral_local.h
…
compute_dihedral.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_dihedral.h
…
compute_dipole_chunk.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_dipole_chunk.h
…
compute_displace_atom.cpp
must not forget to generate compute ids and store them.
2020-06-26 15:42:37 -04:00
compute_displace_atom.h
…
compute_erotate_sphere_atom.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_erotate_sphere_atom.h
…
compute_erotate_sphere.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_erotate_sphere.h
…
compute_fragment_atom.cpp
whitespace fixes
2020-07-09 19:36:58 -04:00
compute_fragment_atom.h
add singlezero keyword to compute fragment/atom to give all single non-bonded atoms an ID of 0
2020-07-07 17:13:43 -04:00
compute_global_atom.cpp
move memory allocation for atom style variable data where it belongs and cannot be skipped
2020-01-22 14:34:12 -05:00
compute_global_atom.h
…
compute_group_group.cpp
make more use of std::string and fmtlib where beneficial
2020-06-25 21:13:14 -04:00
compute_group_group.h
…
compute_gyration_chunk.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_gyration_chunk.h
…
compute_gyration.cpp
Merge branch 'master' into improve-include-consistency
2019-07-09 14:50:00 -04:00
compute_gyration.h
…
compute_heat_flux.cpp
merged in current master
2020-01-13 10:34:31 -07:00
compute_heat_flux.h
…
compute_hexorder_atom.cpp
make sure numbers for atoms outside the compute group are zero
2020-06-23 10:24:47 -04:00
compute_hexorder_atom.h
…
compute_improper_local.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_improper_local.h
…
compute_improper.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_improper.h
…
compute_inertia_chunk.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_inertia_chunk.h
…
compute_ke_atom.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_ke_atom.h
…
compute_ke.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_ke.h
…
compute_msd_chunk.cpp
final set of styles in the src folder to be simplified
2020-06-28 23:25:37 -04:00
compute_msd_chunk.h
…
compute_msd.cpp
final set of styles in the src folder to be simplified
2020-06-28 23:25:37 -04:00
compute_msd.h
…
compute_omega_chunk.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_omega_chunk.h
…
compute_orientorder_atom.cpp
make sure per-atom data is initialized to zero
2020-07-22 22:51:16 -04:00
compute_orientorder_atom.h
Add loop chunking option to compute_orientorder_atom_kokkos
2020-03-04 12:31:37 -07:00
compute_pair_local.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_pair_local.h
…
compute_pair.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_pair.h
…
compute_pe_atom.cpp
must skip corresponding per-atom data accumulation if compute_flag for pair or kspace is 0
2020-05-21 11:05:16 -04:00
compute_pe_atom.h
…
compute_pe.cpp
Compute pe doesn't touch atom data
2019-09-09 12:29:46 -06:00
compute_pe.h
…
compute_pressure.cpp
Merge pull request #1511 from jdevemy/master
2019-07-29 22:15:20 -04:00
compute_pressure.h
Recheck existence of pair style in init
2019-07-02 16:13:20 +02:00
compute_property_atom.cpp
have compute property/atom output shape parameters as diameters not radii consistent with the manual
2020-07-05 16:44:44 -04:00
compute_property_atom.h
code issues
2020-03-25 20:18:07 -04:00
compute_property_chunk.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_property_chunk.h
…
compute_property_local.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_property_local.h
…
compute_rdf.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_rdf.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
compute_reduce_chunk.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_reduce_chunk.h
…
compute_reduce_region.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_reduce_region.h
…
compute_reduce.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_reduce.h
…
compute_slice.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_slice.h
…
compute_stress_atom.cpp
must skip corresponding per-atom data accumulation if compute_flag for pair or kspace is 0
2020-05-21 11:05:16 -04:00
compute_stress_atom.h
…
compute_temp_chunk.cpp
Merge branch 'master' into improve-include-consistency
2019-07-09 14:50:00 -04:00
compute_temp_chunk.h
…
compute_temp_com.cpp
Merge branch 'master' into improve-include-consistency
2019-07-09 14:50:00 -04:00
compute_temp_com.h
…
compute_temp_deform.cpp
Merge branch 'master' into improve-include-consistency
2019-07-09 14:50:00 -04:00
compute_temp_deform.h
…
compute_temp_partial.cpp
Merge branch 'master' into improve-include-consistency
2019-07-09 14:50:00 -04:00
compute_temp_partial.h
…
compute_temp_profile.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_temp_profile.h
…
compute_temp_ramp.cpp
Merge branch 'master' into improve-include-consistency
2019-07-09 14:50:00 -04:00
compute_temp_ramp.h
…
compute_temp_region.cpp
Merge branch 'master' into improve-include-consistency
2019-07-09 14:50:00 -04:00
compute_temp_region.h
…
compute_temp_sphere.cpp
Merge branch 'master' into improve-include-consistency
2019-07-09 14:50:00 -04:00
compute_temp_sphere.h
…
compute_temp.cpp
Merge branch 'master' into improve-include-consistency
2019-07-09 14:50:00 -04:00
compute_temp.h
…
compute_torque_chunk.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_torque_chunk.h
…
compute_vacf.cpp
make more use of convenience functions for adding fixes and computes
2020-06-28 18:57:22 -04:00
compute_vacf.h
…
compute_vcm_chunk.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
compute_vcm_chunk.h
…
compute.cpp
Add flag for Kokkos computes
2020-02-24 15:43:29 -07:00
compute.h
have a single union ubuf definition in lmptype.h and remove others
2020-06-11 18:37:31 -04:00
create_atoms.cpp
add check for compatible lattice command when calling create_atoms
2020-08-12 22:16:49 -04:00
create_atoms.h
remove trailing whitespace
2020-01-21 15:46:28 -05:00
create_bonds.cpp
simplify create/delete_atoms/bonds
2020-06-03 22:36:51 -04:00
create_bonds.h
merged in current master
2020-01-13 10:34:31 -07:00
create_box.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
create_box.h
…
delete_atoms.cpp
make more use of utils::logmesg()
2020-07-31 22:16:06 -04:00
delete_atoms.h
…
delete_bonds.cpp
make more use of utils::logmesg()
2020-07-31 22:16:06 -04:00
delete_bonds.h
…
Depend.sh
Add missing Kokkos dependency
2020-06-10 10:49:41 -06:00
deprecated.cpp
small cleanup in "deprecated" styles
2020-07-07 13:40:15 -04:00
deprecated.h
rename reset_ids command to reset_atom_ids
2020-07-07 13:32:00 -04:00
dihedral_deprecated.cpp
small cleanup in "deprecated" styles
2020-07-07 13:40:15 -04:00
dihedral_deprecated.h
…
dihedral_hybrid.cpp
merged in current master
2020-01-13 10:34:31 -07:00
dihedral_hybrid.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
dihedral_zero.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
dihedral_zero.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
dihedral.cpp
dihedral base class did not initialize suffix_flag member.
2020-05-14 20:48:21 -04:00
dihedral.h
merged in current master
2020-01-13 10:34:31 -07:00
displace_atoms.cpp
make more use of utils::logmesg()
2020-07-31 22:16:06 -04:00
displace_atoms.h
…
domain.cpp
tweak box output format to include decimal point
2020-07-13 15:59:47 -04:00
domain.h
simplify Domain::print_box()
2020-06-03 22:52:49 -04:00
dump_atom.cpp
Add optional TIME to binary dump atom format
2020-08-13 11:48:29 -04:00
dump_atom.h
Add optional TIME to binary dump atom format
2020-08-13 11:48:29 -04:00
dump_cfg.cpp
simplify
2020-06-25 21:13:22 -04:00
dump_cfg.h
…
dump_custom.cpp
Fix triclinic binary header in dump custom
2020-08-13 17:40:44 -04:00
dump_custom.h
Update binary format of dump custom
2020-08-13 14:45:22 -04:00
dump_dcd.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
dump_dcd.h
…
dump_deprecated.cpp
small cleanup in "deprecated" styles
2020-07-07 13:40:15 -04:00
dump_deprecated.h
…
dump_image.cpp
Fix typo
2020-03-14 13:57:48 +09:00
dump_image.h
…
dump_local.cpp
merged in current master
2020-01-13 10:34:31 -07:00
dump_local.h
merged in current master
2020-01-13 10:34:31 -07:00
dump_movie.cpp
make more use of std::string and fmtlib where beneficial
2020-06-25 21:13:14 -04:00
dump_movie.h
…
dump_xyz.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
dump_xyz.h
…
dump.cpp
merged in current master
2020-01-13 10:34:31 -07:00
dump.h
merged in current master
2020-01-13 10:34:31 -07:00
error.cpp
add exit() to one() functions since compilers may not recognize that MPI_Abort() does not return.
2020-06-17 01:30:41 -04:00
error.h
add [[ noreturn ]] attributes to functions in the Error class that do not return
2020-06-16 18:30:04 -04:00
exceptions.h
convert Error class to accept 'const std::string &' instead of 'const char *'
2020-06-03 15:43:05 -04:00
Fetch.sh
add feature to transparently fetch external potential files when a package is installed
2020-06-10 11:25:59 -04:00
finish.cpp
tweak output formatting
2020-07-11 21:44:31 -04:00
finish.h
…
fix_adapt.cpp
whitespace fixes
2020-06-30 16:32:41 -04:00
fix_adapt.h
implement mass keyword to turn off/on change in rmass when diameter is changed
2020-06-23 12:48:57 -05:00
fix_addforce.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_addforce.h
…
fix_ave_atom.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_ave_atom.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
fix_ave_chunk.cpp
remove local buffers and snprintf() for file open error messages.
2020-06-04 13:30:44 -04:00
fix_ave_chunk.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
fix_ave_correlate.cpp
remove local buffers and snprintf() for file open error messages.
2020-06-04 13:30:44 -04:00
fix_ave_correlate.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
fix_ave_histo_weight.cpp
merged in current master
2020-01-13 10:34:31 -07:00
fix_ave_histo_weight.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
fix_ave_histo.cpp
remove local buffers and snprintf() for file open error messages.
2020-06-04 13:30:44 -04:00
fix_ave_histo.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
fix_ave_time.cpp
remove local buffers and snprintf() for file open error messages.
2020-06-04 13:30:44 -04:00
fix_ave_time.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
fix_aveforce.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_aveforce.h
…
fix_balance.cpp
Merge from master
2020-04-30 08:17:05 -06:00
fix_balance.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
fix_box_relax.cpp
update temp and press compute creation in temperature and similar fixes
2020-06-26 16:02:14 -04:00
fix_box_relax.h
…
fix_controller.cpp
Parsing of process variable in fix controller corrected
2020-06-03 11:25:45 +02:00
fix_controller.h
…
fix_deform.cpp
Merge from master
2020-04-30 08:17:05 -06:00
fix_deform.h
…
fix_deprecated.cpp
small cleanup in "deprecated" styles
2020-07-07 13:40:15 -04:00
fix_deprecated.h
…
fix_drag.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_drag.h
…
fix_dt_reset.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_dt_reset.h
…
fix_dummy.cpp
fix a bug with indexing the replaced fix and optional args
2019-11-05 16:59:44 -07:00
fix_dummy.h
added internal fix dummy command to enable more control of fix ordering
2019-11-05 12:57:34 -07:00
fix_enforce2d.cpp
remove local buffers and snprintf() for file open error messages.
2020-06-04 13:30:44 -04:00
fix_enforce2d.h
…
fix_external.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_external.h
…
fix_gravity.cpp
update to current master
2020-04-30 11:57:17 -06:00
fix_gravity.h
merged in current master
2020-01-13 10:34:31 -07:00
fix_group.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_group.h
…
fix_halt.cpp
make more use of std::string and fmtlib where beneficial
2020-06-25 21:13:14 -04:00
fix_halt.h
add diskfree check to fix halt
2020-03-09 16:23:20 -04:00
fix_heat.cpp
avoid segfault when using compute_scalar() on the initial step and no scaling has yet been done.
2020-04-22 07:30:06 -04:00
fix_heat.h
…
fix_indent.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_indent.h
…
fix_langevin.cpp
Add unit conversion in setup()
2020-01-22 17:13:10 +01:00
fix_langevin.h
merged in current master
2020-01-13 10:34:31 -07:00
fix_lineforce.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_lineforce.h
…
fix_minimize.cpp
Add Kokkos version of minimize
2019-08-28 09:41:15 -06:00
fix_minimize.h
Add Kokkos version of minimize
2019-08-28 09:41:15 -06:00
fix_momentum.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_momentum.h
…
fix_move.cpp
revert permission change and replace 'b/c' with 'because'
2020-08-10 11:37:52 -04:00
fix_move.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
fix_neigh_history.cpp
major whitespace cleanup
2020-08-19 18:46:35 -04:00
fix_neigh_history.h
continue cleaning up include file lists
2019-06-29 09:37:44 -04:00
fix_nh_sphere.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_nh_sphere.h
…
fix_nh.cpp
fix permissions
2020-06-10 11:26:08 -04:00
fix_nh.h
fix permissions
2020-06-10 11:26:08 -04:00
fix_nph_sphere.cpp
apply simplifications to standard packages
2020-06-29 00:06:28 -04:00
fix_nph_sphere.h
…
fix_nph.cpp
update temp and press compute creation in temperature and similar fixes
2020-06-26 16:02:14 -04:00
fix_nph.h
…
fix_npt_sphere.cpp
apply simplifications to standard packages
2020-06-29 00:06:28 -04:00
fix_npt_sphere.h
…
fix_npt.cpp
update temp and press compute creation in temperature and similar fixes
2020-06-26 16:02:14 -04:00
fix_npt.h
…
fix_numdiff.cpp
must not forget to generate compute ids and store them.
2020-06-26 15:42:37 -04:00
fix_numdiff.h
Removed misleading doc information and included errors
2020-03-10 16:12:02 -06:00
fix_nve_limit.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_nve_limit.h
…
fix_nve_noforce.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_nve_noforce.h
…
fix_nve_sphere.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_nve_sphere.h
…
fix_nve.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_nve.h
…
fix_nvt_sllod.cpp
update temp and press compute creation in temperature and similar fixes
2020-06-26 16:02:14 -04:00
fix_nvt_sllod.h
…
fix_nvt_sphere.cpp
apply simplifications to standard packages
2020-06-29 00:06:28 -04:00
fix_nvt_sphere.h
…
fix_nvt.cpp
update temp and press compute creation in temperature and similar fixes
2020-06-26 16:02:14 -04:00
fix_nvt.h
…
fix_planeforce.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_planeforce.h
…
fix_press_berendsen.cpp
must not forget to generate compute ids and store them.
2020-06-26 15:42:37 -04:00
fix_press_berendsen.h
…
fix_print.cpp
small i/o tweaks
2020-07-24 14:10:30 -04:00
fix_print.h
merged in current master
2020-01-13 10:34:31 -07:00
fix_property_atom.cpp
revert permission change and replace 'b/c' with 'because'
2020-08-10 11:37:52 -04:00
fix_property_atom.h
…
fix_read_restart.cpp
continue cleaning up include file lists
2019-06-29 09:37:44 -04:00
fix_read_restart.h
…
fix_recenter.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_recenter.h
…
fix_respa.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_respa.h
…
fix_restrain.cpp
update fix restrain to use {fmt} and be 64-bit atom id compatible
2020-06-03 23:43:54 -04:00
fix_restrain.h
update fix restrain to use {fmt} and be 64-bit atom id compatible
2020-06-03 23:43:54 -04:00
fix_setforce.cpp
fix r-RESPA bug in storing global total force data
2020-08-10 15:46:00 -04:00
fix_setforce.h
fix r-RESPA bug in storing global total force data
2020-08-10 15:46:00 -04:00
fix_spring_chunk.cpp
add restart support to fix temp/rescale, fix spring/chunk, and fix spring/rg
2020-08-20 15:32:10 -04:00
fix_spring_chunk.h
add restart support to fix temp/rescale, fix spring/chunk, and fix spring/rg
2020-08-20 15:32:10 -04:00
fix_spring_rg.cpp
add restart support to fix temp/rescale, fix spring/chunk, and fix spring/rg
2020-08-20 15:32:10 -04:00
fix_spring_rg.h
add restart support to fix temp/rescale, fix spring/chunk, and fix spring/rg
2020-08-20 15:32:10 -04:00
fix_spring_self.cpp
revert permission change and replace 'b/c' with 'because'
2020-08-10 11:37:52 -04:00
fix_spring_self.h
…
fix_spring.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_spring.h
…
fix_store_force.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_store_force.h
…
fix_store_state.cpp
revert permission change and replace 'b/c' with 'because'
2020-08-10 11:37:52 -04:00
fix_store_state.h
…
fix_store.cpp
revert permission change and replace 'b/c' with 'because'
2020-08-10 11:37:52 -04:00
fix_store.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
fix_temp_berendsen.cpp
simplify
2020-08-09 14:55:11 -04:00
fix_temp_berendsen.h
store cumulative energy change in restart file
2020-08-09 01:27:14 -04:00
fix_temp_csld.cpp
correct illegal and uninitialized data access issue
2020-08-18 14:19:57 -04:00
fix_temp_csld.h
added restart capability to fix temp/csld and fix temp/csvr
2020-08-09 14:56:27 -04:00
fix_temp_csvr.cpp
correct illegal and uninitialized data access issue
2020-08-18 14:19:57 -04:00
fix_temp_csvr.h
added restart capability to fix temp/csld and fix temp/csvr
2020-08-09 14:56:27 -04:00
fix_temp_rescale.cpp
add restart support to fix temp/rescale, fix spring/chunk, and fix spring/rg
2020-08-20 15:32:10 -04:00
fix_temp_rescale.h
add restart support to fix temp/rescale, fix spring/chunk, and fix spring/rg
2020-08-20 15:32:10 -04:00
fix_tmd.cpp
Merge remote-tracking branch 'origin/master' into refactor-table-reading
2020-06-05 12:09:57 -04:00
fix_tmd.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
fix_vector.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_vector.h
…
fix_viscous.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_viscous.h
…
fix_wall_harmonic.cpp
more include file cleanup
2019-06-30 15:53:17 -04:00
fix_wall_harmonic.h
…
fix_wall_lj93.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_wall_lj93.h
…
fix_wall_lj126.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_wall_lj126.h
…
fix_wall_lj1043.cpp
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
fix_wall_lj1043.h
…
fix_wall_morse.cpp
implement fix wall/morse based on fix wall/region and fix wall/harmonic
2019-08-21 16:00:14 -04:00
fix_wall_morse.h
implement fix wall/morse based on fix wall/region and fix wall/harmonic
2019-08-21 16:00:14 -04:00
fix_wall_reflect.cpp
silence compiler warning
2020-01-20 07:06:49 -05:00
fix_wall_reflect.h
fix whitespace issues
2020-01-13 22:47:06 -05:00
fix_wall_region.cpp
Commit before changing branches.
2020-01-10 11:31:21 +01:00
fix_wall_region.h
…
fix_wall.cpp
implement fix wall/morse based on fix wall/region and fix wall/harmonic
2019-08-21 16:00:14 -04:00
fix_wall.h
implement fix wall/morse based on fix wall/region and fix wall/harmonic
2019-08-21 16:00:14 -04:00
fix.cpp
remove trailing whitespace
2020-06-11 19:04:15 -04:00
fix.h
have a single union ubuf definition in lmptype.h and remove others
2020-06-11 18:37:31 -04:00
fmtlib_format.cpp
Upgrade embedded fmt library to v7.0.2
2020-08-04 13:17:57 -04:00
fmtlib_os.cpp
Upgrade embedded fmt library to v7.0.2
2020-08-04 13:17:57 -04:00
force.cpp
changes to more PPPM variants for tiled support
2020-08-12 14:25:28 -06:00
force.h
add unit conversion checking support to Force::open_potential()
2020-06-25 12:22:29 -04:00
group.cpp
accept const std::string as argument in Group::find()
2020-07-17 21:29:16 -04:00
group.h
accept const std::string as argument in Group::find()
2020-07-17 21:29:16 -04:00
hashlittle.cpp
Fix typo
2020-03-14 13:57:48 +09:00
hashlittle.h
use #include <cstdint> now that we require C++11
2020-04-21 19:31:57 -04:00
image.cpp
avoid division by zero in imaging code
2020-08-22 15:32:04 -04:00
image.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
imbalance_group.cpp
update load balancing output to use utils::logmesg() and {fmt}
2020-06-03 21:21:58 -04:00
imbalance_group.h
update load balancing output to use utils::logmesg() and {fmt}
2020-06-03 21:21:58 -04:00
imbalance_neigh.cpp
update load balancing output to use utils::logmesg() and {fmt}
2020-06-03 21:21:58 -04:00
imbalance_neigh.h
update load balancing output to use utils::logmesg() and {fmt}
2020-06-03 21:21:58 -04:00
imbalance_store.cpp
update load balancing output to use utils::logmesg() and {fmt}
2020-06-03 21:21:58 -04:00
imbalance_store.h
update load balancing output to use utils::logmesg() and {fmt}
2020-06-03 21:21:58 -04:00
imbalance_time.cpp
update load balancing output to use utils::logmesg() and {fmt}
2020-06-03 21:21:58 -04:00
imbalance_time.h
update load balancing output to use utils::logmesg() and {fmt}
2020-06-03 21:21:58 -04:00
imbalance_var.cpp
update load balancing output to use utils::logmesg() and {fmt}
2020-06-03 21:21:58 -04:00
imbalance_var.h
update load balancing output to use utils::logmesg() and {fmt}
2020-06-03 21:21:58 -04:00
imbalance.cpp
…
imbalance.h
update load balancing output to use utils::logmesg() and {fmt}
2020-06-03 21:21:58 -04:00
improper_deprecated.cpp
small cleanup in "deprecated" styles
2020-07-07 13:40:15 -04:00
improper_deprecated.h
…
improper_hybrid.cpp
merged in current master
2020-01-13 10:34:31 -07:00
improper_hybrid.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
improper_zero.cpp
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
improper_zero.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
improper.cpp
merged in current master
2020-01-13 10:34:31 -07:00
improper.h
merged in current master
2020-01-13 10:34:31 -07:00
info.cpp
Fix typo
2020-08-11 15:08:58 -04:00
info.h
Add Info::get_mpi_vendor() function
2020-08-10 19:02:39 -04:00
input.cpp
use references when creating styles
2020-07-13 09:40:58 -04:00
input.h
add infrastructure and first example for testing standalone LAMMPS input commands
2020-06-16 12:52:35 -04:00
Install.sh
…
integrate.cpp
merged in current master
2020-01-13 10:34:31 -07:00
integrate.h
merged in current master
2020-01-13 10:34:31 -07:00
irregular.cpp
Merge pull request #1556 from lammps/bug-maxexchange
2019-07-30 17:09:18 -04:00
irregular.h
no need to include mpi.h in headers that include pointers.h (directly or indirectly)
2019-08-13 11:04:13 -04:00
kspace_deprecated.cpp
small cleanup in "deprecated" styles
2020-07-07 13:40:15 -04:00
kspace_deprecated.h
…
kspace.cpp
limit precision
2020-07-22 22:50:57 -04:00
kspace.h
changes to more PPPM variants for tiled support
2020-08-12 14:25:28 -06:00
lammps.cpp
Move comm destruction to after modify to leave available for fixes
2020-08-10 15:49:52 -04:00
lammps.h
drop fftw_cleanup() completely
2020-05-15 16:57:44 -06:00
lattice.cpp
more enumerator to class definition in header, so it can be accessed by tester
2020-08-12 22:16:49 -04:00
lattice.h
more enumerator to class definition in header, so it can be accessed by tester
2020-08-12 22:16:49 -04:00
library.cpp
Remove unused function
2020-08-10 12:27:08 -04:00
library.h
Allow query of available styles from lib interface
2020-03-26 22:45:18 -04:00
lmppython.cpp
use const char * instead of char * so we don't need a cast for string constants
2020-07-17 00:45:58 -04:00
lmppython.h
use const char * instead of char * so we don't need a cast for string constants
2020-07-17 00:45:58 -04:00
lmprestart.h
add missing aspherical particle info to restart files
2020-07-09 11:21:59 -04:00
lmptype.h
have a single union ubuf definition in lmptype.h and remove others
2020-06-11 18:37:31 -04:00
lmpwindows.h
…
main.cpp
synchronize exception based and non-exception based code paths
2020-07-11 13:12:34 -04:00
Make.sh
Fix whitespace
2020-06-16 07:20:09 -04:00
Makefile
Merge remote-tracking branch 'origin/ml_chem_snap'
2020-06-21 16:07:03 -06:00
Makefile.list
Added fix_bond_create_angle files
2020-07-03 13:42:16 +01:00
Makefile.package.empty
…
Makefile.package.settings.empty
…
Makefile.print
include options to link to the LAMMPS library in mode=print output
2020-04-08 18:36:30 -04:00
math_complex.h
…
math_const.h
…
math_extra.cpp
Small type at the Z rotation matrix member
2020-06-14 16:02:50 +02:00
math_extra.h
avoid division by zero in MathExtra normalize functions
2020-08-22 15:03:27 -04:00
math_special.cpp
use #include <cstdint> now that we require C++11
2020-04-21 19:31:57 -04:00
math_special.h
…
math_vector.h
…
memory.cpp
Fix the system-dependent function call to malloc_usable_size.
2020-07-15 17:49:49 -05:00
memory.h
more include file cleanup
2019-06-30 15:53:17 -04:00
mergesort.h
…
min_cg.cpp
silence compiler warning and provide extra comment about optimization
2020-03-09 09:17:49 -04:00
min_cg.h
…
min_fire_old.cpp
Change fire to fire/old and fire2 to fire. Implement normstyle in fire. Update author affiliation.
2020-01-28 14:51:23 +01:00
min_fire_old.h
Change fire to fire/old and fire2 to fire. Implement normstyle in fire. Update author affiliation.
2020-01-28 14:51:23 +01:00
min_fire.cpp
whitespace fix
2020-03-11 09:08:40 -04:00
min_fire.h
special v evaluation to limite dtv each time v is zeroed
2020-03-05 11:39:48 +01:00
min_hftn.cpp
merged in current master
2020-01-13 10:34:31 -07:00
min_hftn.h
…
min_linesearch.cpp
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
min_linesearch.h
…
min_quickmin.cpp
merged in current master
2020-01-13 10:34:31 -07:00
min_quickmin.h
…
min_sd.cpp
merged in current master
2020-01-13 10:34:31 -07:00
min_sd.h
…
min.cpp
make more use of convenience functions for adding fixes and computes
2020-06-28 18:57:22 -04:00
min.h
remove trailing whitespace
2020-01-30 17:02:06 -05:00
minimize.cpp
Add Kokkos version of minimize
2019-08-28 09:41:15 -06:00
minimize.h
…
modify.cpp
improve error message
2020-08-19 15:08:04 -04:00
modify.h
simplify find/delete fix/compute functions in modify.cpp
2020-06-28 18:39:19 -04:00
molecule.cpp
silence compiler warnings about unused variables
2020-08-22 15:06:00 -04:00
molecule.h
Update value parsing in Molecule
2020-06-09 12:12:52 -04:00
mpiio.h
use const char * for compatibility with std::string.c_str()
2020-06-05 07:31:02 -04:00
my_page.h
…
my_pool_chunk.h
Fix typo
2020-03-14 13:57:48 +09:00
nbin_standard.cpp
…
nbin_standard.h
…
nbin.cpp
need to setup bins again if binning style has be reset
2020-07-19 12:12:20 -04:00
nbin.h
Fix issue in Kokkos neighor binning when using non-Kokkos lists on GPUs
2019-07-09 09:43:50 -06:00
neigh_list.cpp
Add method to copy Kokkos neighbor list to CPU list
2020-02-26 14:26:46 -07:00
neigh_list.h
Add method to copy Kokkos neighbor list to CPU list
2020-02-26 14:26:46 -07:00
neigh_request.cpp
Fix typo
2020-03-14 13:57:48 +09:00
neigh_request.h
…
neighbor.cpp
need to setup bins again if binning style has be reset
2020-07-19 12:12:20 -04:00
neighbor.h
remove dead code
2020-01-29 14:34:03 -05:00
npair_copy.cpp
more include file cleanup
2019-06-30 15:53:17 -04:00
npair_copy.h
…
npair_full_bin_atomonly.cpp
more include file cleanup
2019-06-30 15:53:17 -04:00
npair_full_bin_atomonly.h
…
npair_full_bin_ghost.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_full_bin_ghost.h
…
npair_full_bin.cpp
more include file cleanup
2019-06-30 15:53:17 -04:00
npair_full_bin.h
…
npair_full_multi.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_full_multi.h
…
npair_full_nsq_ghost.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_full_nsq_ghost.h
…
npair_full_nsq.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_full_nsq.h
…
npair_half_bin_atomonly_newton.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_half_bin_atomonly_newton.h
…
npair_half_bin_newtoff_ghost.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_half_bin_newtoff_ghost.h
…
npair_half_bin_newtoff.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_half_bin_newtoff.h
…
npair_half_bin_newton_tri.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_half_bin_newton_tri.h
…
npair_half_bin_newton.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_half_bin_newton.h
…
npair_half_multi_newtoff.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_half_multi_newtoff.h
…
npair_half_multi_newton_tri.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_half_multi_newton_tri.h
…
npair_half_multi_newton.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_half_multi_newton.h
…
npair_half_nsq_newtoff_ghost.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_half_nsq_newtoff_ghost.h
…
npair_half_nsq_newtoff.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_half_nsq_newtoff.h
…
npair_half_nsq_newton.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_half_nsq_newton.h
…
npair_half_respa_bin_newtoff.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_half_respa_bin_newtoff.h
…
npair_half_respa_bin_newton_tri.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_half_respa_bin_newton_tri.h
…
npair_half_respa_bin_newton.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_half_respa_bin_newton.h
…
npair_half_respa_nsq_newtoff.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_half_respa_nsq_newtoff.h
…
npair_half_respa_nsq_newton.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_half_respa_nsq_newton.h
…
npair_half_size_bin_newtoff.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_half_size_bin_newtoff.h
…
npair_half_size_bin_newton_tri.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_half_size_bin_newton_tri.h
…
npair_half_size_bin_newton.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_half_size_bin_newton.h
…
npair_half_size_nsq_newtoff.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_half_size_nsq_newtoff.h
…
npair_half_size_nsq_newton.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_half_size_nsq_newton.h
…
npair_halffull_newtoff.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_halffull_newtoff.h
…
npair_halffull_newton.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_halffull_newton.h
…
npair_skip_respa.cpp
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
npair_skip_respa.h
…
npair_skip_size_off2on_oneside.cpp
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
npair_skip_size_off2on_oneside.h
…
npair_skip_size_off2on.cpp
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
npair_skip_size_off2on.h
…
npair_skip_size.cpp
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
npair_skip_size.h
…
npair_skip.cpp
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
npair_skip.h
…
npair.cpp
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
npair.h
…
nstencil_full_bin_2d.cpp
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
nstencil_full_bin_2d.h
…
nstencil_full_bin_3d.cpp
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
nstencil_full_bin_3d.h
…
nstencil_full_ghost_bin_2d.cpp
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
nstencil_full_ghost_bin_2d.h
…
nstencil_full_ghost_bin_3d.cpp
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
nstencil_full_ghost_bin_3d.h
…
nstencil_full_multi_2d.cpp
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
nstencil_full_multi_2d.h
…
nstencil_full_multi_3d.cpp
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
nstencil_full_multi_3d.h
…
nstencil_half_bin_2d_newtoff.cpp
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
nstencil_half_bin_2d_newtoff.h
…
nstencil_half_bin_2d_newton_tri.cpp
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
nstencil_half_bin_2d_newton_tri.h
…
nstencil_half_bin_2d_newton.cpp
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
nstencil_half_bin_2d_newton.h
…
nstencil_half_bin_3d_newtoff.cpp
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
nstencil_half_bin_3d_newtoff.h
…
nstencil_half_bin_3d_newton_tri.cpp
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
nstencil_half_bin_3d_newton_tri.h
…
nstencil_half_bin_3d_newton.cpp
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
nstencil_half_bin_3d_newton.h
…
nstencil_half_ghost_bin_2d_newtoff.cpp
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
nstencil_half_ghost_bin_2d_newtoff.h
…
nstencil_half_ghost_bin_3d_newtoff.cpp
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
nstencil_half_ghost_bin_3d_newtoff.h
…
nstencil_half_multi_2d_newtoff.cpp
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
nstencil_half_multi_2d_newtoff.h
…
nstencil_half_multi_2d_newton_tri.cpp
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
nstencil_half_multi_2d_newton_tri.h
…
nstencil_half_multi_2d_newton.cpp
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
nstencil_half_multi_2d_newton.h
…
nstencil_half_multi_3d_newtoff.cpp
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
nstencil_half_multi_3d_newtoff.h
…
nstencil_half_multi_3d_newton_tri.cpp
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
nstencil_half_multi_3d_newton_tri.h
…
nstencil_half_multi_3d_newton.cpp
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
nstencil_half_multi_3d_newton.h
…
nstencil.cpp
…
nstencil.h
…
ntopo_angle_all.cpp
remove TAGINT_FORMAT from ntopo styles
2020-06-05 08:45:18 -04:00
ntopo_angle_all.h
…
ntopo_angle_partial.cpp
remove TAGINT_FORMAT from ntopo styles
2020-06-05 08:45:18 -04:00
ntopo_angle_partial.h
…
ntopo_angle_template.cpp
remove TAGINT_FORMAT from ntopo styles
2020-06-05 08:45:18 -04:00
ntopo_angle_template.h
…
ntopo_bond_all.cpp
remove TAGINT_FORMAT from ntopo styles
2020-06-05 08:45:18 -04:00
ntopo_bond_all.h
…
ntopo_bond_partial.cpp
remove TAGINT_FORMAT from ntopo styles
2020-06-05 08:45:18 -04:00
ntopo_bond_partial.h
…
ntopo_bond_template.cpp
remove TAGINT_FORMAT from ntopo styles
2020-06-05 08:45:18 -04:00
ntopo_bond_template.h
…
ntopo_dihedral_all.cpp
remove TAGINT_FORMAT from ntopo styles
2020-06-05 08:45:18 -04:00
ntopo_dihedral_all.h
…
ntopo_dihedral_partial.cpp
remove TAGINT_FORMAT from ntopo styles
2020-06-05 08:45:18 -04:00
ntopo_dihedral_partial.h
…
ntopo_dihedral_template.cpp
remove TAGINT_FORMAT from ntopo styles
2020-06-05 08:45:18 -04:00
ntopo_dihedral_template.h
…
ntopo_improper_all.cpp
remove TAGINT_FORMAT from ntopo styles
2020-06-05 08:45:18 -04:00
ntopo_improper_all.h
…
ntopo_improper_partial.cpp
more use of fmtlib and std::string
2020-06-25 22:50:38 -04:00
ntopo_improper_partial.h
…
ntopo_improper_template.cpp
remove TAGINT_FORMAT from ntopo styles
2020-06-05 08:45:18 -04:00
ntopo_improper_template.h
…
ntopo.cpp
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
ntopo.h
…
omp_compat.h
modernize CMake script code and add version tests for Clang and Intel to switch to OpenMP4 semantics
2020-04-11 18:35:37 -04:00
output.cpp
use references when creating styles
2020-07-13 09:40:58 -04:00
output.h
…
pack.h
…
Package.sh
remove tab and trailing whitespace
2020-03-27 22:25:27 -04:00
pair_beck.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_beck.h
…
pair_born_coul_dsf.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_born_coul_dsf.h
…
pair_born_coul_wolf.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_born_coul_wolf.h
…
pair_born.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_born.h
…
pair_buck_coul_cut.cpp
bugfix for pair style buck/coul/cut
2020-08-01 11:15:07 -04:00
pair_buck_coul_cut.h
…
pair_buck.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_buck.h
…
pair_coul_cut.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_coul_cut.h
…
pair_coul_debye.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_coul_debye.h
…
pair_coul_dsf.cpp
remove unused variable
2020-06-04 13:31:30 -04:00
pair_coul_dsf.h
…
pair_coul_streitz.cpp
use open_potential in pair style coul/streitz
2020-08-07 18:06:43 -04:00
pair_coul_streitz.h
Update pair coul streitz
2020-08-03 13:13:47 -04:00
pair_coul_wolf.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_coul_wolf.h
…
pair_deprecated.cpp
small cleanup in "deprecated" styles
2020-07-07 13:40:15 -04:00
pair_deprecated.h
…
pair_dpd_tstat.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_dpd_tstat.h
…
pair_dpd.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_dpd.h
…
pair_gauss.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_gauss.h
…
pair_hybrid_overlay.cpp
address logic error with check for KOKKOS version of hybrid styles
2020-07-03 09:01:59 -04:00
pair_hybrid_overlay.h
separate out svector handling to new virtual functions, so it can be handled differently for pair styles hybrid and hybrid/overlay
2019-09-12 12:30:22 -04:00
pair_hybrid.cpp
address logic error with check for KOKKOS version of hybrid styles
2020-07-03 09:01:59 -04:00
pair_hybrid.h
merged in current master
2020-01-13 10:34:31 -07:00
pair_lj96_cut.cpp
Add Kokkos version of compute orientorder/atom
2020-02-24 13:27:40 -07:00
pair_lj96_cut.h
…
pair_lj_cubic.cpp
need to explicitly clamp the forces and energy in single function to zero at (implicit) pairwise cutoff
2020-08-01 14:05:04 -04:00
pair_lj_cubic.h
…
pair_lj_cut_coul_cut.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_lj_cut_coul_cut.h
…
pair_lj_cut_coul_debye.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_lj_cut_coul_debye.h
…
pair_lj_cut_coul_dsf.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_lj_cut_coul_dsf.h
…
pair_lj_cut_coul_wolf.cpp
fix missing initialization bug in lj/cut/coul/wolf and update reference data
2020-08-01 14:18:40 -04:00
pair_lj_cut_coul_wolf.h
…
pair_lj_cut.cpp
replace strstr with utils::strmatch
2020-08-10 16:28:42 -04:00
pair_lj_cut.h
…
pair_lj_expand.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_lj_expand.h
…
pair_lj_gromacs_coul_gromacs.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_lj_gromacs_coul_gromacs.h
…
pair_lj_gromacs.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_lj_gromacs.h
…
pair_lj_smooth_linear.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_lj_smooth_linear.h
rename single2nd => single_hessian
2019-07-01 20:44:03 -04:00
pair_lj_smooth.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_lj_smooth.h
…
pair_mie_cut.cpp
Add Kokkos version of compute orientorder/atom
2020-02-24 13:27:40 -07:00
pair_mie_cut.h
…
pair_morse.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_morse.h
…
pair_soft.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_soft.h
…
pair_table.cpp
flag which table - identified by keyword - has a warning
2020-08-10 11:09:10 -04:00
pair_table.h
…
pair_ufm.cpp
must initialize scale array entries when using mixed parameters
2020-08-03 08:01:13 -04:00
pair_ufm.h
remove unused setting and array
2020-08-03 07:44:32 -04:00
pair_yukawa.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_yukawa.h
…
pair_zbl.cpp
correct data file output format for ZBL style. update reference output.
2020-08-01 14:43:14 -04:00
pair_zbl.h
add restart and data file handling to pair style zbl
2020-06-23 08:55:47 -04:00
pair_zero.cpp
merged in current master
2020-01-13 10:34:31 -07:00
pair_zero.h
Fix typo
2020-03-14 13:57:48 +09:00
pair.cpp
print warning, when mixed pair coeffs were set explicitly but are not written in data file
2020-08-04 07:18:48 -04:00
pair.h
print warning, when mixed pair coeffs were set explicitly but are not written in data file
2020-08-04 07:18:48 -04:00
pointers.h
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
potential_file_reader.cpp
add warning message when unit conversion is enabled
2020-06-25 10:46:52 -04:00
potential_file_reader.h
initial implementation of automated unit conversion.
2020-06-22 17:57:05 -04:00
procmap.cpp
Merge branch 'master' into improve-include-consistency
2019-07-19 17:57:58 -04:00
procmap.h
…
Purge.list
update .gitignore and Purge.list
2020-05-08 14:09:59 -04:00
random_mars.cpp
make certain that internal data in RanMars is initialized to avoid false positive with valgrind
2020-08-09 15:12:10 -04:00
random_mars.h
added restart capability to RanMars
2020-08-09 14:56:00 -04:00
random_park.cpp
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
random_park.h
…
rcb.cpp
Merge pull request #1542 from akohlmey/improve-include-consistency
2019-07-29 20:12:41 -04:00
rcb.h
no need to include mpi.h in headers that include pointers.h (directly or indirectly)
2019-08-13 11:04:13 -04:00
read_data.cpp
print complete read_data and special output to both screen and logfile
2020-07-22 07:23:33 -04:00
read_data.h
Replace Atom::count_words with utils::count_words
2020-05-20 15:53:19 -04:00
read_dump.cpp
make more use of utils::logmesg()
2020-07-31 22:16:06 -04:00
read_dump.h
change isReaderParallel flag to parallel and generally adapt more to LAMMPS programming style
2020-01-20 09:20:42 -05:00
read_restart.cpp
make more use of utils::logmesg()
2020-07-31 22:16:06 -04:00
read_restart.h
multiple consistency improvements for restart files
2020-01-31 10:49:59 -05:00
reader_native.cpp
Remove strtok from reader_native.cpp
2020-08-10 15:56:06 -04:00
reader_native.h
Remove strtok from reader_native.cpp
2020-08-10 15:56:06 -04:00
reader_xyz.cpp
Merge branch 'master' into improve-include-consistency
2019-07-19 17:57:58 -04:00
reader_xyz.h
Added the boxinfo argument
2019-07-08 17:25:23 -06:00
reader.cpp
more local buffers removed and file error status added.
2020-06-04 20:14:19 -04:00
reader.h
Added the boxinfo argument
2019-07-08 17:25:23 -06:00
region_block.cpp
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
region_block.h
…
region_cone.cpp
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
region_cone.h
…
region_cylinder.cpp
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
region_cylinder.h
…
region_deprecated.cpp
small cleanup in "deprecated" styles
2020-07-07 13:40:15 -04:00
region_deprecated.h
…
region_intersect.cpp
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
region_intersect.h
…
region_plane.cpp
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
region_plane.h
…
region_prism.cpp
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
region_prism.h
…
region_sphere.cpp
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
region_sphere.h
…
region_union.cpp
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
region_union.h
…
region.cpp
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
region.h
minor tweaks to already processed files
2019-07-08 16:22:55 -04:00
replicate.cpp
fix bug when applying floating point output formatting to integers
2020-08-04 19:10:19 -04:00
replicate.h
…
rerun.cpp
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
rerun.h
…
reset_atom_ids.cpp
fix incorrect ubuf decoding bug in reset_atom_ids
2020-07-27 09:48:13 -04:00
reset_atom_ids.h
rename reset_ids command to reset_atom_ids
2020-07-07 13:32:00 -04:00
reset_mol_ids.cpp
remove debug code
2020-07-09 20:58:39 -04:00
reset_mol_ids.h
new reset_mol_ids command
2020-07-06 10:50:34 -06:00
respa.cpp
make more use of convenience functions for adding fixes and computes
2020-06-28 18:57:22 -04:00
respa.h
…
run.cpp
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
run.h
…
set.cpp
make more use of utils::logmesg()
2020-07-31 22:16:06 -04:00
set.h
modified versions of creating atoms on subset of lattice, ditto for set type/fraction
2020-01-21 13:31:47 -07:00
special.cpp
print complete read_data and special output to both screen and logfile
2020-07-22 07:23:33 -04:00
special.h
…
suffix.h
Add Kokkos version of compute orientorder/atom
2020-02-24 13:27:40 -07:00
table_file_reader.cpp
add unit conversion to table pair style
2020-06-25 04:31:34 -04:00
table_file_reader.h
add unit conversion to table pair style
2020-06-25 04:31:34 -04:00
text_file_reader.cpp
Only count new words
2020-06-11 13:49:58 -04:00
text_file_reader.h
Performance optimization of Tokenizer
2020-06-11 00:22:04 -04:00
thermo.cpp
Remove strtok in thermo.cpp
2020-08-10 13:53:59 -04:00
thermo.h
add comparisons for pressure (atm vs. bar)
2020-06-23 00:10:46 -04:00
timer.cpp
Move timespec2seconds to utils
2020-08-03 16:54:53 -04:00
timer.h
…
tokenizer.cpp
Merge remote-tracking branch 'origin/master' into refactor-reading
2020-07-17 23:08:26 -04:00
tokenizer.h
Merge remote-tracking branch 'origin/master' into refactor-reading
2020-07-17 23:08:26 -04:00
universe.cpp
more local buffers removed and file error status added.
2020-06-04 20:14:19 -04:00
universe.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
update.cpp
use references when creating styles
2020-07-13 09:40:58 -04:00
update.h
Add Kokkos version of minimize
2019-08-28 09:41:15 -06:00
utils.cpp
Merge branch 'master' into refactor-reading
2020-08-10 12:25:16 -04:00
utils.h
Merge branch 'master' into refactor-reading
2020-08-10 12:25:16 -04:00
variable.cpp
silence compiler warning when converting MAXBIGINT to a double
2020-08-04 19:07:53 -04:00
variable.h
fix merge artifact
2020-07-20 20:40:02 -04:00
velocity.cpp
print warning only on MPI rank 0
2020-08-09 13:57:04 -04:00
velocity.h
…
verlet.cpp
small i/o tweaks
2020-07-24 14:10:30 -04:00
verlet.h
…
version.h
update version strings for new attempt for a patch release
2020-08-22 16:42:39 -04:00
write_coeff.cpp
more local buffers removed and file error status added.
2020-06-04 20:14:19 -04:00
write_coeff.h
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
write_data.cpp
print warning, when mixed pair coeffs were set explicitly but are not written in data file
2020-08-04 07:18:48 -04:00
write_data.h
enable write_data for atom styles with bonus data
2020-07-06 17:30:45 -06:00
write_dump.cpp
remove .c_str() and simplify output in several places
2020-06-03 16:37:30 -04:00
write_dump.h
…
write_restart.cpp
make more use of utils::logmesg()
2020-07-31 22:16:06 -04:00
write_restart.h
simplify writing restarts a bit more
2020-06-05 07:31:39 -04:00