abICS API
Contents:
abics package
abICS API
Docs
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Index
Index
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A
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B
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C
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D
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E
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F
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G
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I
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K
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L
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M
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N
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O
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P
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Q
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R
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S
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T
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U
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V
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W
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X
_
__init__() (abics.applications.latgas_abinitio_interface.aenet.aenetSolver method)
(abics.applications.latgas_abinitio_interface.base_solver.SolverBase method)
(abics.applications.latgas_abinitio_interface.default_observer.default_observer method)
(abics.applications.latgas_abinitio_interface.defect.DFTConfigParams method)
(abics.applications.latgas_abinitio_interface.model_setup.config method)
(abics.applications.latgas_abinitio_interface.model_setup.defect_sublattice method)
(abics.applications.latgas_abinitio_interface.model_setup.dft_latgas method)
(abics.applications.latgas_abinitio_interface.model_setup.energy_lst method)
(abics.applications.latgas_abinitio_interface.model_setup.group method)
(abics.applications.latgas_abinitio_interface.openmx.OpenMXInputFile method)
(abics.applications.latgas_abinitio_interface.openmx.OpenMXSolver method)
(abics.applications.latgas_abinitio_interface.qe.QESolver method)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn method)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn_ready method)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn_wrapper method)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_subprocess method)
(abics.applications.latgas_abinitio_interface.run_base_mpi.runner method)
(abics.applications.latgas_abinitio_interface.run_base_mpi.runner_multistep method)
(abics.applications.latgas_abinitio_interface.vasp.VASPSolver method)
(abics.mc.CanonicalMonteCarlo method)
(abics.mc.grid_1D method)
(abics.mc_mpi.ParallelMC method)
(abics.mc_mpi.TemperatureRX_MPI method)
A
abics (module)
abics.applications (module)
abics.applications.latgas_abinitio_interface (module)
abics.applications.latgas_abinitio_interface.aenet (module)
abics.applications.latgas_abinitio_interface.base_solver (module)
abics.applications.latgas_abinitio_interface.default_observer (module)
abics.applications.latgas_abinitio_interface.defect (module)
abics.applications.latgas_abinitio_interface.model_setup (module)
abics.applications.latgas_abinitio_interface.openmx (module)
abics.applications.latgas_abinitio_interface.params (module)
abics.applications.latgas_abinitio_interface.qe (module)
abics.applications.latgas_abinitio_interface.run_base_mpi (module)
abics.applications.latgas_abinitio_interface.vasp (module)
abics.exception (module)
abics.mc (module)
abics.mc_mpi (module)
abics.scripts (module)
abics.scripts.abicsRXsepT (module)
abics.scripts.main (module)
abics.scripts.st2abics_config (module)
abics.scripts.struct_translator (module)
abics.structure (module)
abics.util (module)
aenetSolver (class in abics.applications.latgas_abinitio_interface.aenet)
aenetSolver.Input (class in abics.applications.latgas_abinitio_interface.aenet)
aenetSolver.Output (class in abics.applications.latgas_abinitio_interface.aenet)
args_info() (in module abics.mc)
B
base_info (abics.applications.latgas_abinitio_interface.base_solver.SolverBase.Input attribute)
(abics.applications.latgas_abinitio_interface.vasp.VASPSolver.Input attribute)
base_solver_input (abics.applications.latgas_abinitio_interface.run_base_mpi.runner attribute)
base_structure() (in module abics.applications.latgas_abinitio_interface.model_setup)
binning() (in module abics.mc)
C
CanonicalMonteCarlo (class in abics.mc)
check_finished() (abics.applications.latgas_abinitio_interface.qe.QESolver.Input method)
cl_args() (abics.applications.latgas_abinitio_interface.aenet.aenetSolver.Input method)
(abics.applications.latgas_abinitio_interface.base_solver.SolverBase.Input method)
(abics.applications.latgas_abinitio_interface.openmx.OpenMXSolver.Input method)
(abics.applications.latgas_abinitio_interface.qe.QESolver.Input method)
(abics.applications.latgas_abinitio_interface.vasp.VASPSolver.Input method)
cleanup() (abics.applications.latgas_abinitio_interface.openmx.OpenMXSolver.Input method)
(abics.applications.latgas_abinitio_interface.qe.QESolver.Input method)
comm (abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn attribute)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn_ready attribute)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn_wrapper attribute)
(abics.applications.latgas_abinitio_interface.run_base_mpi.runner attribute)
commrank (abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn attribute)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn_ready attribute)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn_wrapper attribute)
commsize (abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn attribute)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn_ready attribute)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn_wrapper attribute)
config (class in abics.applications.latgas_abinitio_interface.model_setup)
count() (abics.applications.latgas_abinitio_interface.model_setup.config method)
D
datadir (abics.applications.latgas_abinitio_interface.qe.QESolver.Input attribute)
default_observer (class in abics.applications.latgas_abinitio_interface.default_observer)
defect_config() (in module abics.applications.latgas_abinitio_interface.defect)
defect_sublattice (class in abics.applications.latgas_abinitio_interface.model_setup)
defect_sublattice_structure() (abics.applications.latgas_abinitio_interface.model_setup.config method)
dft_latgas (class in abics.applications.latgas_abinitio_interface.model_setup)
DFTConfigParams (class in abics.applications.latgas_abinitio_interface.defect)
DFTParams (class in abics.applications.latgas_abinitio_interface.params)
E
energy() (abics.applications.latgas_abinitio_interface.model_setup.dft_latgas method)
(abics.applications.latgas_abinitio_interface.model_setup.energy_lst method)
(abics.mc.model method)
energy_lst (class in abics.applications.latgas_abinitio_interface.model_setup)
Error
expand_path() (in module abics.util)
F
file_for_check_finished() (abics.applications.latgas_abinitio_interface.qe.QESolver.Input method)
filetocheck (abics.applications.latgas_abinitio_interface.qe.QESolver.Input attribute)
find_procrank_from_Trank() (abics.mc_mpi.TemperatureRX_MPI method)
from_dict() (abics.applications.latgas_abinitio_interface.defect.DFTConfigParams class method)
(abics.applications.latgas_abinitio_interface.model_setup.defect_sublattice class method)
(abics.applications.latgas_abinitio_interface.model_setup.ObserverParams class method)
(abics.applications.latgas_abinitio_interface.params.DFTParams class method)
(abics.mc_mpi.RXParams class method)
from_directory() (abics.applications.latgas_abinitio_interface.aenet.aenetSolver.Input method)
(abics.applications.latgas_abinitio_interface.base_solver.SolverBase.Input method)
(abics.applications.latgas_abinitio_interface.openmx.OpenMXSolver.Input method)
(abics.applications.latgas_abinitio_interface.qe.QESolver.Input method)
(abics.applications.latgas_abinitio_interface.vasp.VASPSolver.Input method)
from_toml() (abics.applications.latgas_abinitio_interface.defect.DFTConfigParams class method)
(abics.applications.latgas_abinitio_interface.model_setup.ObserverParams class method)
(abics.applications.latgas_abinitio_interface.params.DFTParams class method)
(abics.mc_mpi.RXParams class method)
G
gauss() (in module abics.applications.latgas_abinitio_interface.model_setup)
get_results() (abics.applications.latgas_abinitio_interface.aenet.aenetSolver.Output method)
(abics.applications.latgas_abinitio_interface.base_solver.SolverBase.Output method)
(abics.applications.latgas_abinitio_interface.openmx.OpenMXSolver.Output method)
(abics.applications.latgas_abinitio_interface.qe.QESolver.Output method)
(abics.applications.latgas_abinitio_interface.vasp.VASPSolver.Output method)
grid_1D (class in abics.mc)
group (class in abics.applications.latgas_abinitio_interface.model_setup)
I
input (abics.applications.latgas_abinitio_interface.base_solver.SolverBase attribute)
(abics.applications.latgas_abinitio_interface.vasp.VASPSolver attribute)
InputError
K
kTend (abics.mc_mpi.RXParams attribute)
kTstart (abics.mc_mpi.RXParams attribute)
L
logfunc() (abics.applications.latgas_abinitio_interface.default_observer.default_observer method)
(abics.mc.observer_base method)
M
main() (in module abics.scripts.abicsRXsepT)
(in module abics.scripts.main)
(in module abics.scripts.st2abics_config)
main_impl() (in module abics.scripts.main)
match_id() (in module abics.applications.latgas_abinitio_interface.model_setup)
match_latgas_group() (in module abics.applications.latgas_abinitio_interface.model_setup)
MatrixParseError
MCstep() (abics.mc.CanonicalMonteCarlo method)
message (abics.exception.InputError attribute)
(abics.exception.MatrixParseError attribute)
minE (abics.applications.latgas_abinitio_interface.default_observer.default_observer attribute)
model (class in abics.mc)
model_name (abics.applications.latgas_abinitio_interface.model_setup.dft_latgas attribute)
(abics.mc.model attribute)
N
name() (abics.applications.latgas_abinitio_interface.aenet.aenetSolver method)
(abics.applications.latgas_abinitio_interface.base_solver.SolverBase method)
(abics.applications.latgas_abinitio_interface.openmx.OpenMXSolver method)
(abics.applications.latgas_abinitio_interface.qe.QESolver method)
(abics.applications.latgas_abinitio_interface.vasp.VASPSolver method)
newconfig() (abics.applications.latgas_abinitio_interface.model_setup.dft_latgas method)
(abics.mc.model method)
nomatch_id() (in module abics.applications.latgas_abinitio_interface.model_setup)
nprocs (abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn attribute)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn_ready attribute)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn_wrapper attribute)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_subprocess attribute)
nprocs_per_replica (abics.mc_mpi.RXParams attribute)
nprocs_per_solver (abics.applications.latgas_abinitio_interface.run_base_mpi.runner attribute)
nreplicas (abics.mc_mpi.RXParams attribute)
nsteps (abics.mc_mpi.RXParams attribute)
nthreads (abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn attribute)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn_ready attribute)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn_wrapper attribute)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_subprocess attribute)
nthreads_per_proc (abics.applications.latgas_abinitio_interface.run_base_mpi.runner attribute)
numpy_load() (in module abics.util)
numpy_save() (in module abics.util)
O
obs_decode() (in module abics.mc)
obs_encode() (in module abics.mc)
obs_info() (abics.mc.observer_base method)
observe() (abics.mc.observer_base method)
observer_base (class in abics.mc)
ObserverParams (class in abics.applications.latgas_abinitio_interface.model_setup)
OpenMXInputFile (class in abics.applications.latgas_abinitio_interface.openmx)
OpenMXSolver (class in abics.applications.latgas_abinitio_interface.openmx)
OpenMXSolver.Input (class in abics.applications.latgas_abinitio_interface.openmx)
OpenMXSolver.Output (class in abics.applications.latgas_abinitio_interface.openmx)
output (abics.applications.latgas_abinitio_interface.base_solver.SolverBase attribute)
(abics.applications.latgas_abinitio_interface.run_base_mpi.runner attribute)
(abics.applications.latgas_abinitio_interface.vasp.VASPSolver attribute)
P
parallel_level (abics.applications.latgas_abinitio_interface.qe.QESolver.Input attribute)
ParallelMC (class in abics.mc_mpi)
path_to_solver (abics.applications.latgas_abinitio_interface.base_solver.SolverBase attribute)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn attribute)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn_ready attribute)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn_wrapper attribute)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_subprocess attribute)
(abics.applications.latgas_abinitio_interface.run_base_mpi.runner attribute)
(abics.applications.latgas_abinitio_interface.vasp.VASPSolver attribute)
perturb (abics.applications.latgas_abinitio_interface.run_base_mpi.runner attribute)
perturb_structure() (in module abics.applications.latgas_abinitio_interface.model_setup)
pickle_dump() (in module abics.util)
pickle_load() (in module abics.util)
pos_info (abics.applications.latgas_abinitio_interface.base_solver.SolverBase.Input attribute)
(abics.applications.latgas_abinitio_interface.vasp.VASPSolver.Input attribute)
print_frequency (abics.mc_mpi.RXParams attribute)
pwi (abics.applications.latgas_abinitio_interface.qe.QESolver.Input attribute)
Q
QESolver (class in abics.applications.latgas_abinitio_interface.qe)
QESolver.Input (class in abics.applications.latgas_abinitio_interface.qe)
QESolver.Output (class in abics.applications.latgas_abinitio_interface.qe)
R
read_matrix() (in module abics.util)
read_tensor() (in module abics.util)
read_vector() (in module abics.util)
reload (abics.mc_mpi.RXParams attribute)
reload() (abics.mc_mpi.TemperatureRX_MPI method)
run (abics.applications.latgas_abinitio_interface.run_base_mpi.runner attribute)
run() (abics.mc.CanonicalMonteCarlo method)
(abics.mc_mpi.ParallelMC method)
(abics.mc_mpi.TemperatureRX_MPI method)
run_mpispawn (class in abics.applications.latgas_abinitio_interface.run_base_mpi)
run_mpispawn_ready (class in abics.applications.latgas_abinitio_interface.run_base_mpi)
run_mpispawn_wrapper (class in abics.applications.latgas_abinitio_interface.run_base_mpi)
run_subprocess (class in abics.applications.latgas_abinitio_interface.run_base_mpi)
runner (class in abics.applications.latgas_abinitio_interface.run_base_mpi)
runner_multistep (class in abics.applications.latgas_abinitio_interface.run_base_mpi)
runners (abics.applications.latgas_abinitio_interface.run_base_mpi.runner_multistep attribute)
RX_MPI_init() (in module abics.mc_mpi)
RXParams (class in abics.mc_mpi)
RXtrial_frequency (abics.mc_mpi.RXParams attribute)
S
sample_frequency (abics.mc_mpi.RXParams attribute)
savefuncs() (abics.mc.observer_base method)
seed (abics.mc_mpi.RXParams attribute)
set_latgas() (abics.applications.latgas_abinitio_interface.model_setup.config method)
shuffle() (abics.applications.latgas_abinitio_interface.model_setup.config method)
solver_name (abics.applications.latgas_abinitio_interface.run_base_mpi.runner attribute)
solver_run_schemes() (abics.applications.latgas_abinitio_interface.aenet.aenetSolver method)
(abics.applications.latgas_abinitio_interface.base_solver.SolverBase method)
(abics.applications.latgas_abinitio_interface.openmx.OpenMXSolver method)
(abics.applications.latgas_abinitio_interface.qe.QESolver method)
(abics.applications.latgas_abinitio_interface.vasp.VASPSolver method)
SolverBase (class in abics.applications.latgas_abinitio_interface.base_solver)
SolverBase.Input (class in abics.applications.latgas_abinitio_interface.base_solver)
SolverBase.Output (class in abics.applications.latgas_abinitio_interface.base_solver)
submit() (abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn method)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn_ready method)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn_wrapper method)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_subprocess method)
(abics.applications.latgas_abinitio_interface.run_base_mpi.runner method)
(abics.applications.latgas_abinitio_interface.run_base_mpi.runner_multistep method)
T
TemperatureRX_MPI (class in abics.mc_mpi)
trialstep() (abics.applications.latgas_abinitio_interface.model_setup.dft_latgas method)
(abics.mc.model method)
U
update_basestruct() (abics.applications.latgas_abinitio_interface.model_setup.config method)
update_info_by_structure() (abics.applications.latgas_abinitio_interface.aenet.aenetSolver.Input method)
(abics.applications.latgas_abinitio_interface.base_solver.SolverBase.Input method)
(abics.applications.latgas_abinitio_interface.openmx.OpenMXSolver.Input method)
(abics.applications.latgas_abinitio_interface.qe.QESolver.Input method)
(abics.applications.latgas_abinitio_interface.vasp.VASPSolver.Input method)
update_info_from_files() (abics.applications.latgas_abinitio_interface.aenet.aenetSolver.Input method)
(abics.applications.latgas_abinitio_interface.base_solver.SolverBase.Input method)
(abics.applications.latgas_abinitio_interface.qe.QESolver.Input method)
(abics.applications.latgas_abinitio_interface.vasp.VASPSolver.Input method)
V
vacancy_structure() (abics.applications.latgas_abinitio_interface.model_setup.config property)
VASPSolver (class in abics.applications.latgas_abinitio_interface.vasp)
VASPSolver.Input (class in abics.applications.latgas_abinitio_interface.vasp)
VASPSolver.Output (class in abics.applications.latgas_abinitio_interface.vasp)
vec_list (abics.applications.latgas_abinitio_interface.openmx.OpenMXInputFile attribute)
verylargeint (in module abics.mc)
W
worldrank (abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn attribute)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn_ready attribute)
(abics.applications.latgas_abinitio_interface.run_base_mpi.run_mpispawn_wrapper attribute)
write_input() (abics.applications.latgas_abinitio_interface.aenet.aenetSolver.Input method)
(abics.applications.latgas_abinitio_interface.base_solver.SolverBase.Input method)
(abics.applications.latgas_abinitio_interface.openmx.OpenMXSolver.Input method)
(abics.applications.latgas_abinitio_interface.qe.QESolver.Input method)
(abics.applications.latgas_abinitio_interface.vasp.VASPSolver.Input method)
writefile() (abics.applications.latgas_abinitio_interface.default_observer.default_observer method)
(abics.mc.observer_base method)
X
Xtrial() (abics.mc_mpi.TemperatureRX_MPI method)