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switch proc_grid to procgrid with backward compatibility for PyLammps

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Axel Kohlmeyer
2024-06-18 21:13:14 -04:00
parent d2ea3b1ac5
commit 19a8313578
4 changed files with 8 additions and 9 deletions
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2
python/lammps/core.py
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@ -891,7 +891,7 @@ class lammps(object):
# set length of vector for items that are not a scalar # set length of vector for items that are not a scalar
vec_dict = { 'boxlo':3, 'boxhi':3, 'sublo':3, 'subhi':3, vec_dict = { 'boxlo':3, 'boxhi':3, 'sublo':3, 'subhi':3,
'sublo_lambda':3, 'subhi_lambda':3, 'periodicity':3, 'sublo_lambda':3, 'subhi_lambda':3, 'periodicity':3,
'special_lj':4, 'special_coul':4, 'proc_grid':3 } 'special_lj':4, 'special_coul':4, 'procgrid':3 }
if name in vec_dict: if name in vec_dict:
veclen = vec_dict[name] veclen = vec_dict[name]
elif name == 'respa_dt': elif name == 'respa_dt':

2
python/lammps/pylammps.py
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@ -796,7 +796,7 @@ class PyLammps(object):
comm = {} comm = {}
comm['nprocs'] = self.lmp.extract_setting("world_size") comm['nprocs'] = self.lmp.extract_setting("world_size")
comm['nthreads'] = self.lmp.extract_setting("nthreads") comm['nthreads'] = self.lmp.extract_setting("nthreads")
comm['proc_grid'] = self.lmp.extract_global("proc_grid") comm['proc_grid'] = comm['procgrid'] = self.lmp.extract_global("procgrid")
idx = self.lmp.extract_setting("comm_style") idx = self.lmp.extract_setting("comm_style")
comm['comm_style'] = ('brick', 'tiled')[idx] comm['comm_style'] = ('brick', 'tiled')[idx]
idx = self.lmp.extract_setting("comm_style") idx = self.lmp.extract_setting("comm_style")

9
src/library.cpp
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@ -1407,7 +1407,7 @@ int lammps_extract_global_datatype(void * /*handle*/, const char *name)
if (strcmp(name,"xy") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"xy") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"xz") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"xz") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"yz") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"yz") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"proc_grid") == 0) return LAMMPS_INT; if (strcmp(name,"procgrid") == 0) return LAMMPS_INT;
if (strcmp(name,"natoms") == 0) return LAMMPS_BIGINT; if (strcmp(name,"natoms") == 0) return LAMMPS_BIGINT;
if (strcmp(name,"nbonds") == 0) return LAMMPS_BIGINT; if (strcmp(name,"nbonds") == 0) return LAMMPS_BIGINT;
@ -1626,7 +1626,7 @@ report the "native" data type. The following tables are provided:
- double - double
- 1 - 1
- triclinic tilt factor. See :doc:`Howto_triclinic`. - triclinic tilt factor. See :doc:`Howto_triclinic`.
* - proc_grid * - procgrid
- int - int
- 3 - 3
- processor count assigned to each dimension of 3d grid. See :doc:`processors`. - processor count assigned to each dimension of 3d grid. See :doc:`processors`.
@ -1887,9 +1887,8 @@ void *lammps_extract_global(void *handle, const char *name)
if (strcmp(name,"xy") == 0) return (void *) &lmp->domain->xy; if (strcmp(name,"xy") == 0) return (void *) &lmp->domain->xy;
if (strcmp(name,"xz") == 0) return (void *) &lmp->domain->xz; if (strcmp(name,"xz") == 0) return (void *) &lmp->domain->xz;
if (strcmp(name,"yz") == 0) return (void *) &lmp->domain->yz; if (strcmp(name,"yz") == 0) return (void *) &lmp->domain->yz;
if ((lmp->comm->layout == Comm::LAYOUT_UNIFORM || if (((lmp->comm->layout == Comm::LAYOUT_UNIFORM) ||
lmp->comm->layout == Comm::LAYOUT_NONUNIFORM) && (lmp->comm->layout == Comm::LAYOUT_NONUNIFORM)) && (strcmp(name,"procgrid") == 0))
(strcmp(name,"proc_grid") == 0))
return (void *) &lmp->comm->procgrid; return (void *) &lmp->comm->procgrid;
if (strcmp(name,"natoms") == 0) return (void *) &lmp->atom->natoms; if (strcmp(name,"natoms") == 0) return (void *) &lmp->atom->natoms;

4
unittest/python/python-commands.py
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@ -660,11 +660,11 @@ create_atoms 1 single &
self.assertEqual(self.lmp.extract_global("subhi_lambda"), [1.0, 1.0, 1.0]) self.assertEqual(self.lmp.extract_global("subhi_lambda"), [1.0, 1.0, 1.0])
# processor grid # processor grid
self.assertEqual(self.lmp.extract_global("proc_grid"), [1,1,1]) self.assertEqual(self.lmp.extract_global("procgrid"), [1,1,1])
self.lmp.command("comm_style tiled") self.lmp.command("comm_style tiled")
self.lmp.command("run 0 post no") self.lmp.command("run 0 post no")
self.lmp.command("balance 0.1 rcb") self.lmp.command("balance 0.1 rcb")
self.assertEqual(self.lmp.extract_global("proc_grid"), None) self.assertEqual(self.lmp.extract_global("procgrid"), None)
def test_create_atoms(self): def test_create_atoms(self):
self.lmp.command("boundary f p m") self.lmp.command("boundary f p m")