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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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default_inputs: | ||
clean_workdir: True | ||
clean_workdir: False | ||
scf: | ||
pw: | ||
parameters: | ||
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@@ -1,5 +1,5 @@ | ||
default_inputs: | ||
clean_workdir: True | ||
clean_workdir: False | ||
ph: | ||
metadata: | ||
options: | ||
|
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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
2
src/aiida_quantumespresso/workflows/protocols/xspectra/base.yaml
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2 changes: 1 addition & 1 deletion
2
src/aiida_quantumespresso/workflows/protocols/xspectra/core.yaml
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2 changes: 1 addition & 1 deletion
2
src/aiida_quantumespresso/workflows/protocols/xspectra/crystal.yaml
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@@ -1,4 +1,4 @@ | ||
clean_workdir: true | ||
clean_workdir: false | ||
kpoints_distance: 0.15 | ||
kpoints_force_parity: false | ||
pw: | ||
|
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@@ -1,4 +1,4 @@ | ||
clean_workdir: true | ||
clean_workdir: false | ||
dos: | ||
code: test.quantumespresso.dos@localhost | ||
metadata: | ||
|
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Original file line number | Diff line number | Diff line change |
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@@ -1,4 +1,4 @@ | ||
clean_workdir: true | ||
clean_workdir: false | ||
kpoints: | ||
- - 2 | ||
- 2 | ||
|
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4 changes: 2 additions & 2 deletions
4
tests/workflows/protocols/xspectra/test_crystal/test_default.yml
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