diff --git a/aiida_sssp_workflow/protocol/bands.yml b/aiida_sssp_workflow/protocol/bands.yml index 6b7f82e2..2a77ecd7 100644 --- a/aiida_sssp_workflow/protocol/bands.yml +++ b/aiida_sssp_workflow/protocol/bands.yml @@ -1,6 +1,6 @@ --- -theos: - name: theos +acwf: + name: acwf description: Bands measure parameters occupations: smearing diff --git a/aiida_sssp_workflow/protocol/converge.yml b/aiida_sssp_workflow/protocol/converge.yml index 9ddedf29..d0dcd3f3 100644 --- a/aiida_sssp_workflow/protocol/converge.yml +++ b/aiida_sssp_workflow/protocol/converge.yml @@ -1,7 +1,7 @@ --- -theos: - name: theos - description: The THEOS protocol for pseudopotential veerifications, input parameters same with common workflow. +acwf: + name: acwf + description: The protocol where input parameters bring from AiiDA common workflow (ACWF). base: # base parameters is inherit by other process occupations: smearing diff --git a/aiida_sssp_workflow/protocol/delta.yml b/aiida_sssp_workflow/protocol/delta.yml index da337991..6f27f23b 100644 --- a/aiida_sssp_workflow/protocol/delta.yml +++ b/aiida_sssp_workflow/protocol/delta.yml @@ -1,7 +1,7 @@ --- -theos: - name: theos - description: Delta measure parameters compatible with common-workflow +acwf: + name: acwf + description: Delta measure parameters compatible with AiiDA common workflow occupations: smearing degauss: 0.0045 diff --git a/docs/source/user_guide/get_started.rst b/docs/source/user_guide/get_started.rst index e296a985..4594874a 100644 --- a/docs/source/user_guide/get_started.rst +++ b/docs/source/user_guide/get_started.rst @@ -57,7 +57,7 @@ The options of ``aiida-sssp-workflow workflow launch verification`` are:: label. [required] -P, --protocol TEXT The protocol used in verification. - [default: theos] + [default: acwf] -D, --dual INTEGER The dual between ecutwfc and ecutrho. [default: 8] diff --git a/run_script/production.py b/run_script/production.py index 5e023cdd..48e63297 100644 --- a/run_script/production.py +++ b/run_script/production.py @@ -23,7 +23,7 @@ def run_verification( "pw_code": pw_code, "ph_code": ph_code, "pseudo": upf, - "protocol": orm.Str("theos"), + "protocol": orm.Str("acwf"), "criteria": orm.Str("efficiency"), "cutoff_control": orm.Str("standard"), "label": orm.Str(label),