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flow = flowtk.Flow(workdir=options.workdir)
# Use a 2x2x2 supercell to compute phonons with phonopy
work = PhonopyWork.from_gs_input(gsinp, scdims=[2, 2, 2])
flow.register_work(work)
return flow
# This block generates the thumbnails in the AbiPy gallery.
# You can safely REMOVE this part if you are using this script for production runs.
if os.getenv("READTHEDOCS", False):
__name__ = None
import tempfile
options = flowtk.build_flow_main_parser().parse_args(["-w", tempfile.mkdtemp()])
build_flow(options).graphviz_imshow()
@flowtk.flow_main
def main(options):
"""
This is our main function that will be invoked by the script.
flow_main is a decorator implementing the command line interface.
Command line args are stored in `options`.
"""
return build_flow(options)
if __name__ == "__main__":
sys.exit(main())
exc_type="TDA", bs_algo="haydock", accuracy="normal", spin_mode="unpolarized",
smearing=None)
#smearing="fermi_dirac:0.1 eV", charge=0.0, scf_algorithm=None)
work = flowtk.BseMdfWork(scf_input=multi[0], nscf_input=multi[1], bse_inputs=multi[2:])
flow.register_work(work)
return flow
# This block generates the thumbnails in the Abipy gallery.
# You can safely REMOVE this part if you are using this script for production runs.
if os.getenv("GENERATE_SPHINX_GALLERY", False):
__name__ = None
import tempfile
options = flowtk.build_flow_main_parser().parse_args(["-w", tempfile.mkdtemp()])
build_flow(options).plot_networkx(with_edge_labels=True, tight_layout=True)
@flowtk.flow_main
def main(options):
"""
This is our main function that will be invoked by the script.
flow_main is a decorator implementing the command line interface.
Command line args are stored in `options`.
"""
return build_flow(options)
if __name__ == "__main__":
sys.exit(main())
bs_loband=2,
nband=6,
#bs_freq_mesh="0 10 0.1 eV",
bs_hayd_term=0, # No terminator
)
# Build the work representing a BSE run with model dielectric function.
return flowtk.BseMdfWork(scf_inp, nscf_inp, bse_inp)
# This block generates the thumbnails in the Abipy gallery.
# You can safely REMOVE this part if you are using this script for production runs.
if os.getenv("READTHEDOCS", False):
__name__ = None
import tempfile
options = flowtk.build_flow_main_parser().parse_args(["-w", tempfile.mkdtemp()])
build_flow(options).plot_networkx(with_edge_labels=True, tight_layout=True)
@flowtk.flow_main
def main(options):
"""
This is our main function that will be invoked by the script.
flow_main is a decorator implementing the command line interface.
Command line args are stored in `options`.
"""
return build_flow(options)
if __name__ == "__main__":
sys.exit(main())
# Build input for GS calculation and register the first work.
scf_input = make_scf_input()
elast_work = flowtk.ElasticWork.from_scf_input(scf_input, with_relaxed_ion=True, with_piezo=True)
flow.register_work(elast_work)
return flow
# This block generates the thumbnails in the AbiPy gallery.
# You can safely REMOVE this part if you are using this script for production runs.
if os.getenv("READTHEDOCS", False):
__name__ = None
import tempfile
options = flowtk.build_flow_main_parser().parse_args(["-w", tempfile.mkdtemp()])
build_flow(options).graphviz_imshow()
@flowtk.flow_main
def main(options):
"""
This is our main function that will be invoked by the script.
flow_main is a decorator implementing the command line interface.
Command line args are stored in `options`.
"""
return build_flow(options)
if __name__ == "__main__":
sys.exit(main())
# Initialize the flow
flow = flowtk.Flow(options.workdir, manager=options.manager)
# Register the task.
flow.register_relax_task(relax_inp)
return flow
# This block generates the thumbnails in the Abipy gallery.
# You can safely REMOVE this part if you are using this script for production runs.
if os.getenv("READTHEDOCS", False):
__name__ = None
import tempfile
options = flowtk.build_flow_main_parser().parse_args(["-w", tempfile.mkdtemp()])
#build_flow(options).plot_networkx(with_edge_labels=True, tight_layout=True)
build_flow(options).graphviz_imshow()
@flowtk.flow_main
def main(options):
"""
This is our main function that will be invoked by the script.
flow_main is a decorator implementing the command line interface.
Command line args are stored in `options`.
"""
return build_flow(options)
if __name__=="__main__":
sys.exit(main())
for i, ngkpt in enumerate(ngkpt_list):
multi[i].set_kmesh(ngkpt=ngkpt, shiftk=[0, 0, 0])
# As the calculations are independent, we can use Flow.from_inputs
# and call split_datasets to create len(ngkpt_list) inputs.
# Note that it's a good idea to specify the task_class so that AbiPy knows how to restart the calculation.
return flowtk.Flow.from_inputs(options.workdir, inputs=multi.split_datasets(),
task_class=flowtk.RelaxTask)
# This block generates the thumbnails in the AbiPy gallery.
# You can safely REMOVE this part if you are using this script for production runs.
if os.getenv("READTHEDOCS", False):
__name__ = None
import tempfile
options = flowtk.build_flow_main_parser().parse_args(["-w", tempfile.mkdtemp()])
build_flow(options).graphviz_imshow()
@flowtk.flow_main
def main(options):
"""
This is our main function that will be invoked by the script.
flow_main is a decorator implementing the command line interface.
Command line args are stored in `options`.
"""
return build_flow(options)
if __name__ == "__main__":
sys.exit(main())
def build_flow(options):
if not options.workdir:
options.workdir = os.path.basename(__file__).replace(".py", "").replace("run_", "flow_")
scf_input = make_scf_input(ecut=10, ngkpt=(6, 6, 6))
return flowtk.NonLinearCoeffFlow.from_scf_input(options.workdir, scf_input)
# This block generates the thumbnails in the Abipy gallery.
# You can safely REMOVE this part if you are using this script for production runs.
if os.getenv("READTHEDOCS", False):
__name__ = None
import tempfile
options = flowtk.build_flow_main_parser().parse_args(["-w", tempfile.mkdtemp()])
build_flow(options).plot_networkx(with_edge_labels=False, tight_layout=True)
@flowtk.flow_main
def main(options):
"""
This is our main function that will be invoked by the script.
flow_main is a decorator implementing the command line interface.
Command line args are stored in `options`.
"""
return build_flow(options)
if __name__ == "__main__":
sys.exit(main())
task.add_deps({relax_work[-1]: "@structure"})
flow.register_work(bands_work)
flow.allocate()
flow.use_smartio()
flow.set_garbage_collector()
return flow
# This block generates the thumbnails in the Abipy gallery.
# You can safely REMOVE this part if you are using this script for production runs.
if os.getenv("READTHEDOCS", False):
__name__ = None
import tempfile
options = flowtk.build_flow_main_parser().parse_args(["-w", tempfile.mkdtemp()])
build_flow(options).plot_networkx(with_edge_labels=True, tight_layout=True)
@flowtk.flow_main
def main(options):
"""
This is our main function that will be invoked by the script.
flow_main is a decorator implementing the command line interface.
Command line args are stored in `options`.
"""
return build_flow(options)
if __name__ == "__main__":
sys.exit(main())
if not options.workdir:
options.workdir = os.path.basename(__file__).replace(".py", "").replace("run_", "flow_")
# Get the SCF and the NSCF input.
scf_input, nscf_input = make_scf_nscf_inputs()
# Build the flow.
return flowtk.bandstructure_flow(options.workdir, scf_input, nscf_input, manager=options.manager)
# This block generates the thumbnails in the Abipy gallery.
# You can safely REMOVE this part if you are using this script for production runs.
if os.getenv("READTHEDOCS", False):
__name__ = None
import tempfile
options = flowtk.build_flow_main_parser().parse_args(["-w", tempfile.mkdtemp()])
#build_flow(options).plot_networkx(with_edge_labels=True, tight_layout=True)
build_flow(options).graphviz_imshow()
@flowtk.flow_main
def main(options):
"""
This is our main function that will be invoked by the script.
flow_main is a decorator implementing the command line interface.
Command line args are stored in `options`.
"""
return build_flow(options)
if __name__ == "__main__":
sys.exit(main())
from abipy.flowtk.gruneisen import GruneisenWork
voldelta = gs_inp.structure.volume * 0.02
# k-mesh and q-mesh must be commensurate.
work = GruneisenWork.from_gs_input(gs_inp, voldelta, ngqpt=[2, 2, 2], with_becs=False)
flow.register_work(work)
return flow
# This block generates the thumbnails in the AbiPy gallery.
# You can safely REMOVE this part if you are using this script for production runs.
if os.getenv("READTHEDOCS", False):
__name__ = None
import tempfile
options = flowtk.build_flow_main_parser().parse_args(["-w", tempfile.mkdtemp()])
build_flow(options).plot_networkx(tight_layout=True)
@flowtk.flow_main
def main(options):
"""
This is our main function that will be invoked by the script.
flow_main is a decorator implementing the command line interface.
Command line args are stored in `options`.
"""
return build_flow(options)
if __name__ == "__main__":
sys.exit(main())