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Possibility to run a NamelistCalculation using symlinks to the parent_folder #555

Merged
merged 19 commits into from
Sep 22, 2020
Merged

Possibility to run a NamelistCalculation using symlinks to the parent_folder #555

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f330301
Separated the commands to generate input files from a generic diction…
Crivella Jan 31, 2020
9d89dc5
Further split the function for finer control.
Crivella Feb 3, 2020
b7cca5c
Merge branch 'featre-Isolating_NamelistCalculation_InputGeneration' i…
Crivella Feb 3, 2020
7923129
Fixed pre-commit errors
Crivella Feb 3, 2020
cbb8839
Changes proposed in pull request
Crivella Feb 14, 2020
1c7967d
Missing docstring
Crivella Feb 14, 2020
8187653
Merge branch 'develop' into develop
sphuber Feb 14, 2020
316dc30
Merge remote-tracking branch 'upstream/develop' into develop
Crivella Feb 14, 2020
0fe4363
Merge branch 'develop' of github.com:Crivella/aiida-quantumespresso i…
Crivella Feb 27, 2020
1bb902e
Merge remote-tracking branch 'upstream/develop' into develop
Crivella Mar 7, 2020
7764d15
Merge remote-tracking branch 'upstream/develop' into develop
Crivella Mar 25, 2020
ff3b067
Merge remote-tracking branch 'upstream/develop' into develop
Crivella Mar 25, 2020
13786c3
Merge remote-tracking branch 'upstream/develop' into develop
Crivella Mar 26, 2020
a85926b
Merge remote-tracking branch 'upstream/develop' into develop
Crivella May 20, 2020
9ddb8f2
Merge remote-tracking branch 'upstream/develop' into develop
Crivella Aug 27, 2020
8e84e4f
Merge remote-tracking branch 'upstream/develop' into develop
Crivella Sep 18, 2020
9eff226
Added possibility to symlink in NamelistCalculation
Crivella Sep 15, 2020
3c02dcd
Modified pw2gw Calcjob test to include check for symlinked ./out/ folder
Crivella Sep 19, 2020
517d4bf
Fixed pre-commit
Crivella Sep 19, 2020
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8 changes: 7 additions & 1 deletion aiida_quantumespresso/calculations/namelists.py
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Original file line number Diff line number Diff line change
Expand Up @@ -172,15 +172,20 @@ def prepare_for_submission(self, folder):
with folder.open(input_filename, 'w') as infile:
infile.write(file_content)

symlink = settings.pop('PARENT_FOLDER_SYMLINK', False)

remote_copy_list = []
local_copy_list = []
remote_symlink_list = []

ptr = remote_symlink_list if symlink else remote_copy_list

# copy remote output dir, if specified
parent_calc_folder = self.inputs.get('parent_folder', None)
if parent_calc_folder is not None:
if isinstance(parent_calc_folder, RemoteData):
parent_calc_out_subfolder = settings.pop('PARENT_CALC_OUT_SUBFOLDER', self._INPUT_SUBFOLDER)
remote_copy_list.append((
ptr.append((
parent_calc_folder.computer.uuid,
os.path.join(parent_calc_folder.get_remote_path(), parent_calc_out_subfolder),
self._OUTPUT_SUBFOLDER
Expand Down Expand Up @@ -209,6 +214,7 @@ def prepare_for_submission(self, folder):
calcinfo.codes_info = [codeinfo]
calcinfo.local_copy_list = local_copy_list
calcinfo.remote_copy_list = remote_copy_list
calcinfo.remote_symlink_list = remote_symlink_list

# Retrieve by default the output file and the xml file
calcinfo.retrieve_list = []
Expand Down