remove debug code, move to toplevel dir and document kspace style zero

This commit is contained in:
Axel Kohlmeyer
2025-06-11 04:14:27 -04:00
parent 75c341543a
commit 6ccb1b745c
9 changed files with 14 additions and 16 deletions

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@ -31,3 +31,5 @@ OPT.
* :doc:`pppm/dielectric <kspace_style>`
* :doc:`pppm/electrode (i) <kspace_style>`
* :doc:`scafacos <kspace_style>`
* :doc:`zero <kspace_style>`

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@ -264,7 +264,7 @@ the plugin will override the existing code. This can be used to modify
the behavior of existing styles or to debug new versions of them without
having to re-compile or re-install all of LAMMPS.
.. versionupdated:: 12Jun2025
.. versionchanged:: 12Jun2025
When using the :doc:`clear <clear>` command, plugins are not unloaded
but restored to their respective style maps. This also applies when

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@ -32,6 +32,7 @@
.. index:: kspace_style msm/cg/omp
.. index:: kspace_style msm/dielectric
.. index:: kspace_style scafacos
.. index:: kspace_style zero
kspace_style command
====================
@ -43,7 +44,7 @@ Syntax
kspace_style style value
* style = *none* or *ewald* or *ewald/dipole* or *ewald/dipole/spin* or *ewald/disp* or *ewald/disp/dipole* or *ewald/omp* or *ewald/electrode* or *pppm* or *pppm/cg* or *pppm/disp* or *pppm/tip4p* or *pppm/stagger* or *pppm/disp/tip4p* or *pppm/gpu* or *pppm/intel* or *pppm/disp/intel* or *pppm/kk* or *pppm/omp* or *pppm/cg/omp* or *pppm/disp/tip4p/omp* or *pppm/tip4p/omp* or *pppm/dielectic* or *pppm/disp/dielectric* or *pppm/electrode* or *pppm/electrode/intel* or *msm* or *msm/cg* or *msm/omp* or *msm/cg/omp* or *msm/dielectric* or *scafacos*
* style = *none* or *ewald* or *ewald/dipole* or *ewald/dipole/spin* or *ewald/disp* or *ewald/disp/dipole* or *ewald/omp* or *ewald/electrode* or *pppm* or *pppm/cg* or *pppm/disp* or *pppm/tip4p* or *pppm/stagger* or *pppm/disp/tip4p* or *pppm/gpu* or *pppm/intel* or *pppm/disp/intel* or *pppm/kk* or *pppm/omp* or *pppm/cg/omp* or *pppm/disp/tip4p/omp* or *pppm/tip4p/omp* or *pppm/dielectic* or *pppm/disp/dielectric* or *pppm/electrode* or *pppm/electrode/intel* or *msm* or *msm/cg* or *msm/omp* or *msm/cg/omp* or *msm/dielectric* or *scafacos* or *zero*
.. parsed-literal::
@ -121,6 +122,7 @@ Syntax
*scafacos* values = method accuracy
method = fmm or p2nfft or p3m or ewald or direct
accuracy = desired relative error in forces
*zero* value = none
Examples
""""""""
@ -132,6 +134,7 @@ Examples
kspace_style msm 1.0e-4
kspace_style scafacos fmm 1.0e-4
kspace_style none
kspace_style zero
Used in input scripts:
@ -375,6 +378,13 @@ other ScaFaCoS options currently exposed to LAMMPS.
----------
.. versionadded:: 12Jun2025
The *zero* style does not do any calculations, but is compatible
with all pair styles that require some version of a kspace style.
----------
The specified *accuracy* determines the relative RMS error in per-atom
forces calculated by the long-range solver. It is set as a
dimensionless number, relative to the force that two unit point

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@ -95,7 +95,6 @@ add_library(zero2plugin MODULE zero2plugin.cpp pair_zero2.cpp bond_zero2.cpp
target_link_libraries(zero2plugin PRIVATE lammps)
add_library(kspaceplugin MODULE kspaceplugin.cpp kspace_zero2.cpp)
target_include_directories(kspaceplugin PRIVATE "${LAMMPS_HEADER_DIR}/KSPACE")
target_link_libraries(kspaceplugin PRIVATE lammps)
add_library(runminplugin MODULE runminplugin.cpp min_cg2.cpp verlet2.cpp)

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@ -41,11 +41,6 @@ KSpaceZero2::KSpaceZero2(LAMMPS *lmp) : KSpace(lmp)
spinflag = 1;
}
KSpaceZero2::~KSpaceZero2()
{
fprintf(stderr, "In destructor for KSpace zero2. This = %p\n", this);
}
/* ---------------------------------------------------------------------- */
void KSpaceZero2::settings(int narg, char **arg)

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@ -21,7 +21,6 @@ namespace LAMMPS_NS {
class KSpaceZero2 : public KSpace {
public:
KSpaceZero2(class LAMMPS *);
~KSpaceZero2() override;
void init() override;
void setup() override;

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@ -15,7 +15,6 @@ using namespace LAMMPS_NS;
static KSpace *zero2creator(LAMMPS *lmp)
{
KSpace *ptr = (KSpace *) new KSpaceZero2(lmp);
fprintf(stderr, "Created zero2 instance at %p\n", ptr);
return ptr;
}

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@ -41,11 +41,6 @@ KSpaceZero::KSpaceZero(LAMMPS *lmp) : KSpace(lmp)
spinflag = 1;
}
KSpaceZero::~KSpaceZero()
{
fprintf(stderr, "In destructor for KSpace zero. This = %p\n", this);
}
/* ---------------------------------------------------------------------- */
void KSpaceZero::settings(int narg, char **arg)

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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class KSpaceZero : public KSpace {
public:
KSpaceZero(class LAMMPS *);
~KSpaceZero() override;
void init() override;
void setup() override;