sphuber aiida-shell issues

sphuber / aiida-shell

AiiDA plugin that makes running shell commands easy.

MIT License

14 stars 7 forks source link

issues

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Proposal on handling `RemoteData`

#105 yakutovicha opened 1 week ago
3
Fix CHANGELOG URL

#104 superstar54 closed 2 months ago
0
Add a helper function to prepare the inputs

#103 superstar54 closed 2 months ago
0
`ShellCalculation`: Resolve escaped curly braces in arguments

#102 sphuber closed 2 months ago
1
Escaped curly braces in `arguments` are not resolved

#101 sphuber closed 2 months ago
0
Automatic `code` object creation can fail if another process writes to the subshell

#100 ConradJohnston opened 3 months ago
3
Improve error message of commands consisting of multiple arguments

#99 agoscinski closed 2 months ago
2
`launch_shell_job`: Move `computer` to top-level of `metadata`

#98 sphuber closed 4 months ago
0
`ShellJob`: Change the signature of custom parser functions

#97 sphuber closed 4 months ago
1
Make the `self` argument in the custom parser optional

#96 GeigerJ2 closed 4 months ago
8
`ShellJob`: Add `metadata.options.output_filename` to retrieve list

#95 sphuber closed 4 months ago
0
`ShellJob`: Fails with `ERROR_OUTPUT_STDOUT_MISSING` if `metadata.options.output_filename` is specified

#94 sphuber closed 4 months ago
0
`ShellParser`: Prefix output filenames starting with a number

#93 sphuber closed 6 months ago
3
Output filenames starting with numbers cause an exception since they are not valid Python identifiers

#92 sphuber closed 6 months ago
2
The pickled object could not be unpickled..

#91 superstar54 closed 5 months ago
2
How to specify RemoteData as output?

#90 bilke closed 6 months ago
2
How to use shell keywords in command?

#89 bilke closed 7 months ago
4
Dependencies: Update requirement `aiida-core~=2.6`

#88 sphuber closed 5 months ago
0
Devops: Make use of the improved `pytest` fixtures in `aiida-core`

#87 sphuber closed 5 months ago
0
How to specify output file which is not in the jobs working directory?

#86 bilke closed 8 months ago
2
Adds info on how to retrieve results from daemon submitted jobs

#85 bilke closed 8 months ago
1
Docs: Link to AiiDA's docs for creating custom codes

#84 sphuber closed 8 months ago
0
`PickledData`: Set `recurse=True` for `dill.dumps`

#83 sphuber closed 8 months ago
0
custom output parsing with running on specific computer leads to pickling error

#82 bilke closed 8 months ago
11
Control caching

#81 giovannipizzi closed 9 months ago
4
Dependencies: Add support for Python 3.12

#80 sphuber closed 9 months ago
0
`prepare_computer`: Check whether `default_mpiprocs_per_machine` is set

#79 sphuber closed 9 months ago
3
Set `default_mpiprocs_per_machine` on `localhost` computer if it already exists and is not set

#78 sphuber closed 9 months ago
0
Set default localhost scratch to `$TMP/aiida_shell_scratch`

#77 sphuber closed 9 months ago
0
`ShellJob`: Fix symlinking of remote folder data

#76 sphuber closed 5 months ago
0
Fix option->options

#75 giovannipizzi closed 9 months ago
7
Allow for relative paths in the code (or adapt prepare_code)

#74 giovannipizzi closed 8 months ago
4
`launch_shell_job`: Add option to keep skip resolving of `command`

#73 sphuber closed 9 months ago
0
Allow skipping making the command executable absolute in `launch_shell_job`

#72 sphuber closed 9 months ago
0
Docs: Add a favicon

#71 sphuber closed 9 months ago
0
`ShellJob`: Detect and prevent filename clashes

#70 sphuber closed 9 months ago
0
Dependencies: Update minimum requirement `aiida-core~=2.5`

#69 sphuber closed 10 months ago
0
Add a check that input files are not overwritten by output files

#68 sphuber closed 9 months ago
0
Docs: Add how-to on use of `prepend_text` metadata option

#67 sphuber closed 10 months ago
0
Add `stdout` and `stderr` outputs

#66 superstar54 closed 5 months ago
8
Got error when running example from aiida-shell doc

#65 superstar54 closed 10 months ago
9
Docs: Add section on how to run with MPI

#64 sphuber closed 11 months ago
0
Docs: Add section with examples

#63 sphuber closed 11 months ago
0
Devops: Add pre commit formatters

#62 sphuber closed 12 months ago
0
add 'limitations' section to intro

#61 ltalirz closed 11 months ago
8
`ShellJob`: Automatically serialize string for `arguments`

#60 sphuber closed 1 year ago
0
Dependencies: Update `aiida-core~=2.4`

#59 sphuber closed 1 year ago
0
Bug: Default submit script is overridden by `RemoteData`

#58 hujay2019 closed 5 months ago
8
Refactor: Move module `engine.launchers.shell_job` to `launch`

#57 sphuber closed 1 year ago
0
Docs: Improve the logo

#56 sphuber closed 1 year ago
0