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Protocols: Set clean_workdir default to False #919

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merged 1 commit into from
Apr 16, 2023
Merged

Protocols: Set clean_workdir default to False #919

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2 changes: 1 addition & 1 deletion src/aiida_quantumespresso/workflows/protocols/pdos.yaml
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
default_inputs:
clean_workdir: True
clean_workdir: False
scf:
pw:
parameters:
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2 changes: 1 addition & 1 deletion src/aiida_quantumespresso/workflows/protocols/ph/base.yaml
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
default_inputs:
clean_workdir: True
clean_workdir: False
ph:
metadata:
options:
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2 changes: 1 addition & 1 deletion src/aiida_quantumespresso/workflows/protocols/pw/bands.yaml
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@@ -1,6 +1,6 @@
default_inputs:
bands_kpoints_distance: 0.025
clean_workdir: True
clean_workdir: False
nbands_factor: 3.0
default_protocol: moderate
protocols:
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2 changes: 1 addition & 1 deletion src/aiida_quantumespresso/workflows/protocols/pw/base.yaml
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
default_inputs:
clean_workdir: True
clean_workdir: False
kpoints_distance: 0.15
kpoints_force_parity: False
meta_parameters:
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2 changes: 1 addition & 1 deletion src/aiida_quantumespresso/workflows/protocols/pw/relax.yaml
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
default_inputs:
clean_workdir: True
clean_workdir: False
max_meta_convergence_iterations: 5
meta_convergence: True
volume_convergence: 0.02
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2 changes: 1 addition & 1 deletion src/aiida_quantumespresso/workflows/protocols/xps.yaml
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@@ -1,5 +1,5 @@
default_inputs:
clean_workdir: True
clean_workdir: False
abs_atom_marker: X
voight_gamma: 0.3
voight_sigma: 0.3
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2 changes: 1 addition & 1 deletion src/aiida_quantumespresso/workflows/protocols/xspectra/base.yaml
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
default_inputs:
clean_workdir: True
clean_workdir: False
kpoints_distance: 0.15
kpoints_force_parity: False
xspectra:
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2 changes: 1 addition & 1 deletion src/aiida_quantumespresso/workflows/protocols/xspectra/core.yaml
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@@ -1,6 +1,6 @@
default_inputs:
abs_atom_marker: X
clean_workdir: True
clean_workdir: False
get_powder_spectrum: False
run_replot: False
eps_vectors:
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2 changes: 1 addition & 1 deletion src/aiida_quantumespresso/workflows/protocols/xspectra/crystal.yaml
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@@ -1,6 +1,6 @@
default_inputs:
abs_atom_marker: X
clean_workdir: True
clean_workdir: False
return_all_powder_spectra: False
core:
get_powder_spectrum: True
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2 changes: 1 addition & 1 deletion tests/workflows/protocols/pw/test_bands/test_default.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -28,7 +28,7 @@ bands:
pseudos:
Si: Si<md5=57fa15d98af99972c7b7aa5c179b0bb8>
bands_kpoints_distance: 0.025
clean_workdir: true
clean_workdir: false
nbands_factor: 3.0
relax:
base:
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2 changes: 1 addition & 1 deletion tests/workflows/protocols/pw/test_base/test_default.yml
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
clean_workdir: true
clean_workdir: false
kpoints_distance: 0.15
kpoints_force_parity: false
pw:
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2 changes: 1 addition & 1 deletion tests/workflows/protocols/pw/test_relax/test_default.yml
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Expand Up @@ -65,7 +65,7 @@ base_final_scf:
smearing: cold
pseudos:
Si: Si<md5=57fa15d98af99972c7b7aa5c179b0bb8>
clean_workdir: true
clean_workdir: false
max_meta_convergence_iterations: 5
meta_convergence: true
structure: Si2
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2 changes: 1 addition & 1 deletion tests/workflows/protocols/test_pdos/test_default.yml
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
clean_workdir: true
clean_workdir: false
dos:
code: test.quantumespresso.dos@localhost
metadata:
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2 changes: 1 addition & 1 deletion tests/workflows/protocols/xspectra/test_base/test_default.yml
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
clean_workdir: true
clean_workdir: false
kpoints:
- - 2
- 2
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2 changes: 1 addition & 1 deletion tests/workflows/protocols/xspectra/test_core/test_default.yml
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
abs_atom_marker: Si
clean_workdir: true
clean_workdir: false
core_wfc_data: '# number of core states 3 = 1 0; 2 0;

6.51344e-05 6.615743462459999e-3
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4 changes: 2 additions & 2 deletions tests/workflows/protocols/xspectra/test_crystal/test_default.yml
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Original file line number Diff line number Diff line change
@@ -1,10 +1,10 @@
abs_atom_marker: Si
clean_workdir: true
clean_workdir: false
core:
abs_atom_marker: Si
get_powder_spectrum: true
scf:
clean_workdir: true
clean_workdir: false
kpoints_distance: 0.15
kpoints_force_parity: false
pw:
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