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Protocols: Set clean_workdir default to False (#919)
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The current default in the protocol of all work chains is to set
`clean_workdir` to `True`. This can several use cases where users have
to restart from previous calculations impossible when the default
inputs are used, which can be particularly confusing and frustrating for
beginners.

Moreover, cleaning the working directory removes potentially valuable
data that is not retrieved by the plugin (e.g. the charge density).
Conversely, _not_ cleaning the working directory only really is a
problem in case the user is running _a lot_ of calculations, and can be
fixed easily by manually cleaning the working directories.

Here we set the default value of `clean_workdir` to `False` for all work
chain protocols.
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mbercx committed Apr 16, 2023
1 parent 74d25d1 commit f8e512f
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Showing 16 changed files with 17 additions and 17 deletions.
2 changes: 1 addition & 1 deletion src/aiida_quantumespresso/workflows/protocols/pdos.yaml
@@ -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
@@ -1,5 +1,5 @@
default_inputs:
clean_workdir: True
clean_workdir: False
ph:
metadata:
options:
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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
@@ -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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@@ -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
@@ -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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@@ -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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@@ -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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@@ -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
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
@@ -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
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
@@ -1,4 +1,4 @@
clean_workdir: true
clean_workdir: false
dos:
code: test.quantumespresso.dos@localhost
metadata:
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@@ -1,4 +1,4 @@
clean_workdir: true
clean_workdir: false
kpoints:
- - 2
- 2
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@@ -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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@@ -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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