Skip to content

Commit

Permalink
bugfixing
Browse files Browse the repository at this point in the history
  • Loading branch information
Miki Bonacci committed Jan 15, 2024
1 parent 64571ad commit afc059c
Show file tree
Hide file tree
Showing 3 changed files with 76 additions and 34 deletions.
8 changes: 3 additions & 5 deletions aiida_yambo_wannier90/workflows/__init__.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -27,7 +27,7 @@
get_explicit_kpoints,
get_mesh_from_kpoints,
)
from aiida_wannier90_workflows.utils.workflows.builder import set_kpoints
from aiida_wannier90_workflows.utils.workflows.builder.setter import set_kpoints
from aiida_wannier90_workflows.workflows import (
Wannier90BandsWorkChain,
Wannier90BaseWorkChain,
Expand Down Expand Up @@ -484,7 +484,7 @@ def get_builder_from_protocol( # pylint: disable=too-many-statements,too-many-l
"""
# pylint: disable=import-outside-toplevel,protected-access
# from aiida_quantumespresso.workflows.protocols.utils import recursive_merge
from aiida_wannier90_workflows.utils.workflows.builder import (
from aiida_wannier90_workflows.utils.workflows.builder.submit import (
recursive_merge_builder,
)

Expand Down Expand Up @@ -1121,9 +1121,7 @@ def prepare_ypp_inputs(self) -> AttributeDict:
inputs.ypp.QP_DB = yambo_wkchain.outputs.merged_QP
else:
inputs.ypp.QP_DB = yambo_wkchain.outputs.QP_DB
inputs.parent_folder = self.ctx.wkchain_yambo_qp.called[
0
].inputs.parent_folder
inputs.parent_folder = self.ctx.wkchain_yambo_qp.outputs.remote_folder.creator.outputs.remote_folder

if self.should_run_wannier90_pp():
inputs.ypp.nnkp_file = self.ctx.wkchain_wannier90_pp.outputs.nnkp_file
Expand Down
1 change: 1 addition & 0 deletions examples/README.tct
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1 @@
2529
101 changes: 72 additions & 29 deletions examples/example_09_Si.py → examples/example_complete_hBN.py
View file
Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
#!/usr/bin/env python
"""Run a full ``YamboWannier90WorkChain``.
Usage: ./example_09.py
Usage: ./example_complete_hBN.py
To compare bands between QE, W90, W90 with QP, run in terminal
```
Expand All @@ -15,11 +15,9 @@
from aiida import cmdline, orm

from aiida_wannier90_workflows.cli.params import RUN
from aiida_wannier90_workflows.utils.workflows.builder import (
print_builder,
set_parallelization,
submit_and_add_group,
)
from aiida_wannier90_workflows.utils.workflows.builder.serializer import print_builder
from aiida_wannier90_workflows.utils.workflows.builder.setter import set_parallelization, set_num_bands
from aiida_wannier90_workflows.utils.workflows.builder.submit import submit_and_add_group


def submit(group: orm.Group = None, run: bool = False):
Expand All @@ -38,24 +36,27 @@ def submit(group: orm.Group = None, run: bool = False):
from aiida_yambo_wannier90.workflows import YamboWannier90WorkChain

codes = {
"pw": "pw-6.8@hydralogin",
"pw2wannier90": "pw2wannier90@hydralogin",
"projwfc": "projwfc-6.8@hydralogin",
#"pw": "pw-7.1@hydralogin",
#"pw2wannier90": "pw2wannier90-7.1@hydralogin",
"pw": "pw-6.8-p2w_ham@hydralogin",
"pw2wannier90": "pw2wannier90-6.8-p2w_ham@hydralogin",
"projwfc": "projwfc-7.1@hydralogin",
"wannier90": "w90@hydralogin",
"yambo": "yambo-RIMW@hydralogin",
"p2y": "p2y-devel@hydralogin",
"ypp": "ypp-RIMW@hydralogin",
"yambo": "yambo-5.1@hydralogin",
"p2y": "p2y-5.1@hydralogin",
"ypp": "ypp-5.1@hydralogin",
"gw2wannier90": "gw2wannier90@hydralogin",
}

# Si2 from wannier90/example23
#w90_wkchain = orm.load_node(222) # Si
structure = orm.load_node(13496) # Cu
structure = orm.load_node(161) # hBN

builder = YamboWannier90WorkChain.get_builder_from_protocol(
codes=codes,
structure=structure,
pseudo_family="PseudoDojo/0.4/LDA/SR/standard/upf",
pseudo_family="PseudoDojo/0.4/PBE/SR/standard/upf",
protocol="fast",
)

# Increase ecutwfc
Expand Down Expand Up @@ -121,13 +122,13 @@ def submit(group: orm.Group = None, run: bool = False):
'what': ['gap_GG']},)


builder['yambo']['ywfl']['yres']['yambo']['metadata'] = {'options': {'stash': {}, 'resources': {'num_machines': 4, 'num_cores_per_mpiproc': 1, 'num_mpiprocs_per_machine': 16}, 'max_wallclock_seconds': 86400,
builder['yambo']['ywfl']['yres']['yambo']['metadata'] = {'options': {'stash': {}, 'resources': {'num_machines': 1, 'num_cores_per_mpiproc': 1, 'num_mpiprocs_per_machine': 16}, 'max_wallclock_seconds': 86400,
'withmpi': True, 'queue_name': 's3par', 'prepend_text': 'export OMP_NUM_THREADS=1'}}

builder['yambo']['ywfl']['scf']['pw']['metadata'] = {'options': {'stash': {}, 'resources': {'num_machines': 1, 'num_cores_per_mpiproc': 16, 'num_mpiprocs_per_machine': 1}, 'max_wallclock_seconds': 86400,
'withmpi': True, 'queue_name': 's3par', 'prepend_text': 'export OMP_NUM_THREADS=16'}}

builder['yambo']['ywfl']['nscf']['pw']['metadata'] = {'options': {'stash': {}, 'resources': {'num_machines': 2, 'num_cores_per_mpiproc': 2, 'num_mpiprocs_per_machine':8}, 'max_wallclock_seconds': 86400,
builder['yambo']['ywfl']['nscf']['pw']['metadata'] = {'options': {'stash': {}, 'resources': {'num_machines': 1, 'num_cores_per_mpiproc': 2, 'num_mpiprocs_per_machine':8}, 'max_wallclock_seconds': 86400,
'withmpi': True, 'queue_name': 's3par', 'prepend_text': 'export OMP_NUM_THREADS=2'}}


Expand All @@ -143,12 +144,12 @@ def submit(group: orm.Group = None, run: bool = False):
'withmpi': True, 'queue_name': 's3par', 'prepend_text': 'export OMP_NUM_THREADS=1'}}


builder['wannier90_qp']['wannier90']['metadata'] = {'options': {'stash': {}, 'resources': {'num_machines': 2, 'num_cores_per_mpiproc': 16, 'num_mpiprocs_per_machine': 1}, 'max_wallclock_seconds': 86400,
builder['wannier90_qp']['wannier90']['metadata'] = {'options': {'stash': {}, 'resources': {'num_machines': 1, 'num_cores_per_mpiproc': 16, 'num_mpiprocs_per_machine': 1}, 'max_wallclock_seconds': 86400,
'withmpi': True, 'queue_name': 's3par', 'prepend_text': 'export OMP_NUM_THREADS=16'}}



builder['wannier90']['nscf']['pw']['metadata'] = {'options': {'stash': {}, 'resources': {'num_machines':4, 'num_cores_per_mpiproc': 1, 'num_mpiprocs_per_machine': 16}, 'max_wallclock_seconds': 86400,
builder['wannier90']['nscf']['pw']['metadata'] = {'options': {'stash': {}, 'resources': {'num_machines':1, 'num_cores_per_mpiproc': 1, 'num_mpiprocs_per_machine': 16}, 'max_wallclock_seconds': 86400,
'withmpi': True, 'queue_name': 's3par', 'prepend_text': 'export OMP_NUM_THREADS=1'}}


Expand All @@ -158,7 +159,7 @@ def submit(group: orm.Group = None, run: bool = False):
builder['wannier90']['pw2wannier90']['pw2wannier90']['metadata'] = {'options': {'stash': {}, 'resources': {'num_machines': 1, 'num_cores_per_mpiproc': 8, 'num_mpiprocs_per_machine':2}, 'max_wallclock_seconds': 86400,
'withmpi': True, 'queue_name': 's3par', 'prepend_text': 'export OMP_NUM_THREADS=8'}}

builder['wannier90']['wannier90']['wannier90']['metadata'] = {'options': {'stash': {}, 'resources': {'num_machines': 4, 'num_cores_per_mpiproc':2, 'num_mpiprocs_per_machine': 8}, 'max_wallclock_seconds': 86400,
builder['wannier90']['wannier90']['wannier90']['metadata'] = {'options': {'stash': {}, 'resources': {'num_machines': 1, 'num_cores_per_mpiproc':2, 'num_mpiprocs_per_machine': 8}, 'max_wallclock_seconds': 86400,
'withmpi': True, 'queue_name': 's3par', 'prepend_text': 'export OMP_NUM_THREADS=2'}}

preprend_ypp_w = builder['ypp']['ypp']['metadata']['options']['prepend_text']
Expand All @@ -168,26 +169,68 @@ def submit(group: orm.Group = None, run: bool = False):
preprend_ypp_qp = builder['ypp_QP']['ypp']['metadata']['options']['prepend_text']
builder['ypp_QP']['ypp']['metadata'] = {'options': {'stash': {}, 'resources': {'num_machines': 1, 'num_cores_per_mpiproc': 16, 'num_mpiprocs_per_machine': 1}, 'max_wallclock_seconds': 86400,
'withmpi': True, 'queue_name': 's3par', 'prepend_text': preprend_ypp_qp}}

builder['gw2wannier90']['metadata'] = {'options': {'stash': {}, 'resources': {'num_machines':1, 'num_cores_per_mpiproc': 1, 'num_mpiprocs_per_machine': 16}, 'max_wallclock_seconds': 86400,
'queue_name': 's3par', 'prepend_text': 'export OMP_NUM_THREADS=1'}}

#builder.pop('yambo')
# SKIP Convergence:
# 1. pop "yambo"
# 2. pop the "parent_folder" of "yambo_qp"
# 3. add the "GW_mesh" KpointsData input.

builder.pop('yambo') # to skip the convergence
builder['yambo_qp'].pop('parent_folder',None) # to skip the convergence
kpoints = orm.KpointsData() # to skip the convergence
kpoints.set_kpoints_mesh([8,8,4]) # to skip the convergence
builder.GW_mesh = kpoints # to skip the convergence

#If we want W90 to use the GW mesh a priori. Usually, if converged for GW, it should be ok also for the Wannierization.
#builder.kpoints_force_gw = orm.Bool(True)

# Projection settings:
del builder.wannier90.projwfc
builder.wannier90.wannier90.auto_energy_windows = False
builder.wannier90.wannier90.shift_energy_windows = True

set_num_bands(
builder=builder.wannier90,
num_bands=32,
exclude_bands=range(1,5),
process_class=Wannier90BandsWorkChain)

params = builder.wannier90.wannier90.wannier90.parameters.get_dict()
params.pop('auto_projections', None)
params['num_wann'] = 16
params['dis_froz_max'] = 2
params = orm.Dict(dict=params)
builder.wannier90.wannier90.wannier90.parameters = params
builder.wannier90_qp.wannier90.parameters = params
builder.wannier90.wannier90.wannier90.projections = orm.List(list=['B:s', 'B:p', 'N:s', 'N:p',])
builder.wannier90_qp.wannier90.projections = builder.wannier90.wannier90.wannier90.projections

builder['wannier90']['pw2wannier90']['pw2wannier90']['parameters'] = orm.Dict(dict={'inputpp': {'atom_proj': False}})
# End proj settings.

# QP Settings:
#builder['yambo_qp']['parent_folder'] = orm.load_node(13004).outputs.remote_folder
#builder['yambo_qp']['QP_subset_dict'] = orm.Dict(dict={
# 'qp_per_subset':50,
# 'parallel_runs':4,
# })
builder['yambo_qp']['QP_subset_dict'] = orm.Dict(dict={
'qp_per_subset':50,
'parallel_runs':4,
})

'''builder['yambo']['ywfl']['yres']['yambo']['parameters'] = orm.Dict(dict={'arguments': ['dipoles', 'ppa', 'HF_and_locXC', 'gw0', 'NLCC', 'rim_cut'],
builder['yambo_qp']['yres']['yambo']['parameters'] = orm.Dict(dict={'arguments': ['dipoles', 'ppa', 'HF_and_locXC', 'gw0', 'rim_cut'],
'variables': {'Chimod': 'hartree',
'DysSolver': 'n',
'GTermKind': 'BG',
'PAR_def_mode': 'workload',
'X_and_IO_nCPU_LinAlg_INV': [1, ''],
'RandQpts': [5000000, ''],
'RandGvec': [100, 'RL'],
'NGsBlkXp': [16, 'Ry'],
'BndsRnXp': [[1, 400], ''],
'GbndRnge': [[1, 400], ''],
'QPkrange': [[[1, 1, 32, 32]], '']}})'''
'NGsBlkXp': [6, 'Ry'],
'FFTGvecs': [60, 'Ry'],
'BndsRnXp': [[1, 200], ''],
'GbndRnge': [[1, 200], ''],
'QPkrange': [[[1, 1, 32, 32]], '']}})

print_builder(builder)

Expand Down

0 comments on commit afc059c

Please sign in to comment.