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lammps/src/EXTRA-COMPUTE
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Axel Kohlmeyer 24389a55dc remove argument expansion since it would take only the first expanded argument only. 
this is better made explicit.
2025-03-26 04:11:51 -04:00
..
compute_ackland_atom.cpp
make use of std::swap()
2023-09-18 16:51:19 -04:00
compute_ackland_atom.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_adf.cpp
Remove another unused variable
2025-01-28 17:23:39 -07:00
compute_adf.h
make computes rdf and adf error out multi cutoff neighbor lists if needed
2024-03-03 12:27:39 -05:00
compute_ave_sphere_atom.cpp
error out in compute ave/sphere/atom and efield/wolf/atom with multi-cutoff neighborlists
2024-03-03 12:46:20 -05:00
compute_ave_sphere_atom.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_basal_atom.cpp
enable and apply clang-format
2024-08-06 15:34:16 -04:00
compute_basal_atom.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_born_matrix.cpp
initialize pointers in constructor. removed commented out code
2024-08-13 17:07:28 -04:00
compute_born_matrix.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_cnp_atom.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
compute_cnp_atom.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_composition_atom.cpp
recover compilation
2024-03-03 12:59:17 -05:00
compute_composition_atom.h
rename compute local/comp/atom to composition/atom
2023-08-23 14:06:44 -04:00
compute_dipole_tip4p_chunk.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
compute_dipole_tip4p_chunk.h
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
compute_dipole_tip4p.cpp
use consistent names in error messages
2023-03-11 18:12:09 -05:00
compute_dipole_tip4p.h
add compute dipole/tip4p and compute dipole/tip4p/chunk
2023-03-11 18:12:09 -05:00
compute_efield_wolf_atom.cpp
error out in compute ave/sphere/atom and efield/wolf/atom with multi-cutoff neighborlists
2024-03-03 12:46:20 -05:00
compute_efield_wolf_atom.h
new command compute efield/wolf/atom
2022-12-08 06:32:17 -05:00
compute_entropy_atom.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_entropy_atom.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_gyration_shape_chunk.cpp
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_gyration_shape_chunk.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_gyration_shape.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_gyration_shape.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_hexorder_atom.cpp
simplify logic for checking whether occasional neight list needs to be rebuilt
2024-07-22 14:11:04 -06:00
compute_hexorder_atom.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_hma.cpp
fix some more errors
2025-02-14 17:17:04 -05:00
compute_hma.h
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
compute_momentum.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_momentum.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_msd_nongauss.cpp
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
compute_msd_nongauss.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_rattlers_atom.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
compute_rattlers_atom.h
silence compiler warnings
2024-01-17 13:25:46 -05:00
compute_slcsa_atom.cpp
remove argument expansion since it would take only the first expanded argument only.
2025-03-26 04:11:51 -04:00
compute_slcsa_atom.h
silence compiler warnings
2024-01-17 13:25:46 -05:00
compute_stress_cartesian.cpp
Fix bug in compute_stress_cartesian with periodic boundary conditions
2025-01-30 12:46:34 -08:00
compute_stress_cartesian.h
Add optional keywords to arguments for ke/pair/bond forces
2023-06-07 16:03:32 +02:00
compute_stress_cylinder.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
compute_stress_cylinder.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_stress_mop_profile.cpp
move error check to Compute::init() so they cannot be bypassed by input commands
2024-10-23 21:08:07 -04:00
compute_stress_mop_profile.h
method and member variables definition for dihedrals in compute_stress_mop_profile.h
2023-09-26 16:32:26 +03:00
compute_stress_mop.cpp
address issues flagged by coverity scan
2025-03-15 21:38:18 -04:00
compute_stress_mop.h
revert changes in compute_stress_mop.h
2024-05-13 21:20:32 +02:00
compute_stress_spherical.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute_stress_spherical.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_temp_rotate.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_temp_rotate.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_ti.cpp
add some calls to utils::errorurl(22)
2025-02-18 00:05:12 -05:00
compute_ti.h
update developer reference text
2022-10-24 11:08:26 -04:00