From 16b3cb315be0c9471eb731b182d2cbbf6eacca22 Mon Sep 17 00:00:00 2001 From: ymzhang0 Date: Wed, 24 Jun 2026 14:47:48 +0200 Subject: [PATCH 1/3] refactor protocol files to use input ports --- src/aiida_epw/workflows/protocols/prep.yaml | 10 +---- .../workflows/protocols/prep_sc.yaml | 10 +---- .../workflows/protocols/supercon.yaml | 37 +++---------------- 3 files changed, 9 insertions(+), 48 deletions(-) diff --git a/src/aiida_epw/workflows/protocols/prep.yaml b/src/aiida_epw/workflows/protocols/prep.yaml index 30ea2d14..e7bfe27a 100644 --- a/src/aiida_epw/workflows/protocols/prep.yaml +++ b/src/aiida_epw/workflows/protocols/prep.yaml @@ -55,16 +55,13 @@ default_inputs: a2f: False 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: @@ -73,12 +70,9 @@ default_inputs: parameters: INPUTEPW: band_plot: True - elph: True epbread: False epbwrite: False - epwread: True - epwwrite: False - wannierize: False + restart_type: ephread default_protocol: moderate protocols: moderate: diff --git a/src/aiida_epw/workflows/protocols/prep_sc.yaml b/src/aiida_epw/workflows/protocols/prep_sc.yaml index 30ea2d14..e7bfe27a 100644 --- a/src/aiida_epw/workflows/protocols/prep_sc.yaml +++ b/src/aiida_epw/workflows/protocols/prep_sc.yaml @@ -55,16 +55,13 @@ default_inputs: a2f: False 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: @@ -73,12 +70,9 @@ default_inputs: parameters: INPUTEPW: band_plot: True - elph: True epbread: False epbwrite: False - epwread: True - epwwrite: False - wannierize: False + restart_type: ephread default_protocol: moderate protocols: moderate: diff --git a/src/aiida_epw/workflows/protocols/supercon.yaml b/src/aiida_epw/workflows/protocols/supercon.yaml index 1930391d..21125731 100644 --- a/src/aiida_epw/workflows/protocols/supercon.yaml +++ b/src/aiida_epw/workflows/protocols/supercon.yaml @@ -18,37 +18,28 @@ default_inputs: num_machines: 1 max_wallclock_seconds: 43200 # Twelve hours withmpi: True + restart_type: ephwrite + momentum_dependence: False + analytical_continuation: pade parameters: INPUTEPW: 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 epw_final_iso: options: @@ -56,37 +47,28 @@ default_inputs: num_machines: 1 max_wallclock_seconds: 43200 # Twelve hours withmpi: True + restart_type: ephread parameters: INPUTEPW: 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 epw_final_aniso: options: @@ -94,35 +76,26 @@ default_inputs: num_machines: 1 max_wallclock_seconds: 43200 # Twelve hours withmpi: True + restart_type: ephread parameters: INPUTEPW: 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 default_protocol: moderate protocols: From 88155e91b24e5322cc4d8f430d786ab0480643a5 Mon Sep 17 00:00:00 2001 From: ymzhang0 <67944763+ymzhang0@users.noreply.github.com> Date: Tue, 18 Aug 2026 21:41:47 +0200 Subject: [PATCH 2/3] =?UTF-8?q?=E2=99=BB=EF=B8=8F=20protocols:=20update=20?= =?UTF-8?q?workflow=20protocol=20settings?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- .../workflows/protocols/mobility.yaml | 6 ++++++ src/aiida_epw/workflows/protocols/prep.yaml | 8 +++----- src/aiida_epw/workflows/protocols/prep_sc.yaml | 7 ++----- .../workflows/protocols/supercon.yaml | 18 ++++++++++++------ 4 files changed, 23 insertions(+), 16 deletions(-) diff --git a/src/aiida_epw/workflows/protocols/mobility.yaml b/src/aiida_epw/workflows/protocols/mobility.yaml index 59fb41cb..7b6879d7 100644 --- a/src/aiida_epw/workflows/protocols/mobility.yaml +++ b/src/aiida_epw/workflows/protocols/mobility.yaml @@ -24,6 +24,11 @@ default_inputs: 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 @@ -54,6 +59,7 @@ default_inputs: bfieldx: 0.0 bfieldy: 0.0 bfieldz: 1.0e-10 + wannierize: False default_protocol: moderate protocols: diff --git a/src/aiida_epw/workflows/protocols/prep.yaml b/src/aiida_epw/workflows/protocols/prep.yaml index e7bfe27a..ed4e321f 100644 --- a/src/aiida_epw/workflows/protocols/prep.yaml +++ b/src/aiida_epw/workflows/protocols/prep.yaml @@ -55,12 +55,12 @@ default_inputs: a2f: False degaussq: 0.05 degaussw: 0.2 - epbread: False - epbwrite: True + elph: True fsthick: 100 phonselfen: False temps: 300 vme: 'dipole' + wannierize: False restart_type: wannierize epw_bands: options: @@ -70,9 +70,7 @@ default_inputs: parameters: INPUTEPW: band_plot: True - epbread: False - epbwrite: False - restart_type: ephread + restart_type: epwread default_protocol: moderate protocols: moderate: diff --git a/src/aiida_epw/workflows/protocols/prep_sc.yaml b/src/aiida_epw/workflows/protocols/prep_sc.yaml index e7bfe27a..bfe7d7e4 100644 --- a/src/aiida_epw/workflows/protocols/prep_sc.yaml +++ b/src/aiida_epw/workflows/protocols/prep_sc.yaml @@ -55,8 +55,7 @@ default_inputs: a2f: False degaussq: 0.05 degaussw: 0.2 - epbread: False - epbwrite: True + elph: True fsthick: 100 phonselfen: False temps: 300 @@ -70,9 +69,7 @@ default_inputs: parameters: INPUTEPW: band_plot: True - epbread: False - epbwrite: False - restart_type: ephread + restart_type: epwread default_protocol: moderate protocols: moderate: diff --git a/src/aiida_epw/workflows/protocols/supercon.yaml b/src/aiida_epw/workflows/protocols/supercon.yaml index 21125731..72ce5eec 100644 --- a/src/aiida_epw/workflows/protocols/supercon.yaml +++ b/src/aiida_epw/workflows/protocols/supercon.yaml @@ -23,12 +23,13 @@ default_inputs: 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 - epbread: False - epbwrite: False eps_acoustic: 1 etf_mem: 1 fsthick: 0.8 @@ -41,6 +42,7 @@ default_inputs: temps: 10.0 vme: 'dipole' wscut: 0.5 + wannierize: False epw_final_iso: options: resources: @@ -50,12 +52,13 @@ default_inputs: 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 - epbread: False - epbwrite: False eps_acoustic: 0.1 # cm^{-1} etf_mem: 1 fsthick: 0.8 @@ -70,6 +73,7 @@ default_inputs: temps: 1 40 vme: 'dipole' wscut: 0.5 + wannierize: False epw_final_aniso: options: resources: @@ -79,12 +83,13 @@ default_inputs: 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 - epbread: False - epbwrite: False eps_acoustic: 0.1 # cm^{-1} etf_mem: 1 fsthick: 0.8 @@ -97,6 +102,7 @@ default_inputs: temps: 5 43 vme: 'dipole' wscut: 0.5 + wannierize: False default_protocol: moderate protocols: moderate: From c6d97d4ae8b7598afe9d7b54d74d58b29aa39b9e Mon Sep 17 00:00:00 2001 From: ymzhang0 <67944763+ymzhang0@users.noreply.github.com> Date: Tue, 18 Aug 2026 21:44:50 +0200 Subject: [PATCH 3/3] =?UTF-8?q?=E2=99=BB=EF=B8=8F=20protocols:=20enable=20?= =?UTF-8?q?elph=20and=20restart=20in=20mobility=20protocol?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- src/aiida_epw/workflows/protocols/mobility.yaml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/aiida_epw/workflows/protocols/mobility.yaml b/src/aiida_epw/workflows/protocols/mobility.yaml index 7b6879d7..51d5f029 100644 --- a/src/aiida_epw/workflows/protocols/mobility.yaml +++ b/src/aiida_epw/workflows/protocols/mobility.yaml @@ -21,6 +21,8 @@ default_inputs: withmpi: True parameters: INPUTEPW: + elph: True + restart: true restart_step: 1000 etf_mem: 3 # I/O Settings