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♻️ Update protocol files upon the new enumeration types #63

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Merged
ymzhang0 merged 3 commits into from
Aug 18, 2026
Merged

♻️ Update protocol files upon the new enumeration types #63

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16b3cb3
refactor protocol files to use input ports
ymzhang0 Jun 24, 2026
88155e9
♻️ protocols: update workflow protocol settings
ymzhang0 Aug 18, 2026
c6d97d4
♻️ protocols: enable elph and restart in mobility protocol
ymzhang0 Aug 18, 2026
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8 changes: 8 additions & 0 deletions src/aiida_epw/workflows/protocols/mobility.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -21,9 +21,16 @@ default_inputs:
withmpi: True
parameters:
INPUTEPW:
elph: True
restart: true
restart_step: 1000
etf_mem: 3
# I/O Settings
epbwrite: false
epbread: false
epwwrite: false
epwread: true
epmatkqread: false
selecqread: false
vme: 'wannier' #'wannier' or 'dipole'
use_ws: true
Expand Down Expand Up @@ -54,6 +61,7 @@ default_inputs:
bfieldx: 0.0
bfieldy: 0.0
bfieldz: 1.0e-10
wannierize: False

default_protocol: moderate
protocols:
Expand Down
12 changes: 2 additions & 10 deletions src/aiida_epw/workflows/protocols/prep.yaml
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Expand Up @@ -56,15 +56,12 @@ default_inputs:
degaussq: 0.05
degaussw: 0.2
elph: True
epbread: False
epbwrite: True
epwread: False
epwwrite: True
fsthick: 100
phonselfen: False
temps: 300
vme: 'dipole'
wannierize: False
restart_type: wannierize
epw_bands:
options:
resources:
Expand All @@ -73,12 +70,7 @@ default_inputs:
parameters:
INPUTEPW:
band_plot: True
elph: True
epbread: False
epbwrite: False
epwread: True
epwwrite: False
wannierize: False
restart_type: epwread
default_protocol: moderate
protocols:
moderate:
Expand Down
13 changes: 2 additions & 11 deletions src/aiida_epw/workflows/protocols/prep_sc.yaml
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Expand Up @@ -56,15 +56,11 @@ default_inputs:
degaussq: 0.05
degaussw: 0.2
elph: True
epbread: False
epbwrite: True
epwread: False
epwwrite: True
fsthick: 100
phonselfen: False
temps: 300
vme: 'dipole'
wannierize: False
restart_type: wannierize
epw_bands:
options:
resources:
Expand All @@ -73,12 +69,7 @@ default_inputs:
parameters:
INPUTEPW:
band_plot: True
elph: True
epbread: False
epbwrite: False
epwread: True
epwwrite: False
wannierize: False
restart_type: epwread
default_protocol: moderate
protocols:
moderate:
Expand Down
55 changes: 17 additions & 38 deletions src/aiida_epw/workflows/protocols/supercon.yaml
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Expand Up @@ -18,112 +18,91 @@ default_inputs:
num_machines: 1
max_wallclock_seconds: 43200 # Twelve hours
withmpi: True
restart_type: ephwrite
momentum_dependence: False
analytical_continuation: pade
parameters:
INPUTEPW:
eliashberg: True
elph: True
ep_coupling: True
broyden_beta: 0.4
conv_thr_iaxis: 0.01
degaussq: 0.5
degaussw: 0.1
eliashberg: True
elph: True
ep_coupling: True
epbread: False
epbwrite: False
ephwrite: True
eps_acoustic: 1
epwread: True
epwwrite: False
etf_mem: 1
fsthick: 0.8
liso: True
laniso: False
limag: True
lpade: True
mp_mesh_k: True
muc: 0.13
nqstep: 500
nsiter: 1
nstemp: 1
restart: False
selecqread: False
temps: 10.0
vme: 'dipole'
wannierize: False
wscut: 0.5
wannierize: False
epw_final_iso:
options:
resources:
num_machines: 1
max_wallclock_seconds: 43200 # Twelve hours
withmpi: True
restart_type: ephread
parameters:
INPUTEPW:
eliashberg: True
elph: True
ep_coupling: True
conv_thr_iaxis: 0.01
degaussq: 0.5
degaussw: 0.1
elecselfen: False
eliashberg: True
ep_coupling: False
epbread: False
epbwrite: False
ephwrite: False
epwread: True
epwwrite: False
eps_acoustic: 0.1 # cm^{-1}
etf_mem: 1
fsthick: 0.8
laniso: False
limag: True
liso: True
mp_mesh_k: True
muc: 0.13
nqstep: 500
nsiter: 500
nstemp: 40
restart: True
selecqread: False
tc_linear: True
tc_linear_solver: 'power'
temps: 1 40
vme: 'dipole'
wannierize: False
wscut: 0.5
wannierize: False
epw_final_aniso:
options:
resources:
num_machines: 1
max_wallclock_seconds: 43200 # Twelve hours
withmpi: True
restart_type: ephread
parameters:
INPUTEPW:
eliashberg: True
elph: True
ep_coupling: True
conv_thr_iaxis: 0.01
degaussq: 0.5
degaussw: 0.1
elecselfen: False
eliashberg: True
ep_coupling: False
epbread: False
epbwrite: False
ephwrite: False
epwread: True
epwwrite: False
eps_acoustic: 0.1 # cm^{-1}
etf_mem: 1
fsthick: 0.8
laniso: True
limag: True
liso: False
# mp_mesh_k: True
muc: 0.13
nqstep: 500
nsiter: 500
nstemp: 20
restart: True
selecqread: False
temps: 5 43
vme: 'dipole'
wannierize: False
wscut: 0.5
wannierize: False
default_protocol: moderate
protocols:
moderate:
Expand Down
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