sphuber/aiida-shell issues and pull requests

#104 - Fix CHANGELOG URL

Pull Request - State: closed - Opened by superstar54 about 2 months ago

#103 - Add a helper function to prepare the inputs

Pull Request - State: closed - Opened by superstar54 about 2 months ago

#102 - `ShellCalculation`: Resolve escaped curly braces in arguments

Pull Request - State: closed - Opened by sphuber 2 months ago - 1 comment

#101 - Escaped curly braces in `arguments` are not resolved

Issue - State: closed - Opened by sphuber 2 months ago
Labels: priority/important, type/bug, topic/shell-job

#100 - Automatic `code` object creation can fail if another process writes to the subshell

Issue - State: open - Opened by ConradJohnston 3 months ago - 3 comments

#99 - Improve error message of commands consisting of multiple arguments

Pull Request - State: closed - Opened by agoscinski 4 months ago - 2 comments

#98 - `launch_shell_job`: Move `computer` to top-level of `metadata`

Pull Request - State: closed - Opened by sphuber 4 months ago

#97 - `ShellJob`: Change the signature of custom parser functions

Pull Request - State: closed - Opened by sphuber 4 months ago - 1 comment

#96 - Make the `self` argument in the custom parser optional

Issue - State: closed - Opened by GeigerJ2 4 months ago - 8 comments

#95 - `ShellJob`: Add `metadata.options.output_filename` to retrieve list

Pull Request - State: closed - Opened by sphuber 4 months ago

#94 - `ShellJob`: Fails with `ERROR_OUTPUT_STDOUT_MISSING` if `metadata.options.output_filename` is specified

Issue - State: closed - Opened by sphuber 4 months ago
Labels: priority/important, type/bug, topic/shell-job

#93 - `ShellParser`: Prefix output filenames starting with a number

Pull Request - State: closed - Opened by sphuber 6 months ago - 3 comments

#93 - `ShellParser`: Prefix output filenames starting with a number

Pull Request - State: closed - Opened by sphuber 6 months ago - 3 comments

#92 - Output filenames starting with numbers cause an exception since they are not valid Python identifiers

Issue - State: closed - Opened by sphuber 6 months ago - 2 comments
Labels: priority/important, type/bug, topic/parsers

#92 - Output filenames starting with numbers cause an exception since they are not valid Python identifiers

Issue - State: closed - Opened by sphuber 6 months ago - 2 comments
Labels: priority/important, type/bug, topic/parsers

#91 - The pickled object could not be unpickled..

Issue - State: closed - Opened by superstar54 6 months ago - 2 comments

#90 - How to specify RemoteData as output?

Issue - State: closed - Opened by bilke 7 months ago - 2 comments

#90 - How to specify RemoteData as output?

Issue - State: closed - Opened by bilke 7 months ago - 2 comments

#89 - How to use shell keywords in command?

Issue - State: closed - Opened by bilke 7 months ago - 4 comments

#89 - How to use shell keywords in command?

Issue - State: closed - Opened by bilke 7 months ago - 4 comments

#88 - Dependencies: Update requirement `aiida-core~=2.6`

Pull Request - State: closed - Opened by sphuber 7 months ago

#88 - Dependencies: Update requirement `aiida-core~=2.6`

Pull Request - State: closed - Opened by sphuber 7 months ago

#87 - Devops: Make use of the improved `pytest` fixtures in `aiida-core`

Pull Request - State: closed - Opened by sphuber 7 months ago

#87 - Devops: Make use of the improved `pytest` fixtures in `aiida-core`

Pull Request - State: closed - Opened by sphuber 7 months ago

#86 - How to specify output file which is not in the jobs working directory?

Issue - State: closed - Opened by bilke 8 months ago - 2 comments

#86 - How to specify output file which is not in the jobs working directory?

Issue - State: closed - Opened by bilke 8 months ago - 2 comments

#85 - Adds info on how to retrieve results from daemon submitted jobs

Pull Request - State: closed - Opened by bilke 8 months ago - 1 comment

#85 - Adds info on how to retrieve results from daemon submitted jobs

Pull Request - State: closed - Opened by bilke 8 months ago - 1 comment

#84 - Docs: Link to AiiDA's docs for creating custom codes

Pull Request - State: closed - Opened by sphuber 8 months ago

#84 - Docs: Link to AiiDA's docs for creating custom codes

Pull Request - State: closed - Opened by sphuber 8 months ago

#83 - `PickledData`: Set `recurse=True` for `dill.dumps`

Pull Request - State: closed - Opened by sphuber 8 months ago

#83 - `PickledData`: Set `recurse=True` for `dill.dumps`

Pull Request - State: closed - Opened by sphuber 8 months ago

#82 - custom output parsing with running on specific computer leads to pickling error

Issue - State: closed - Opened by bilke 8 months ago - 11 comments

#82 - custom output parsing with running on specific computer leads to pickling error

Issue - State: closed - Opened by bilke 8 months ago - 11 comments

#81 - Control caching

Issue - State: closed - Opened by giovannipizzi 9 months ago - 4 comments

#81 - Control caching

Issue - State: closed - Opened by giovannipizzi 9 months ago - 4 comments

#80 - Dependencies: Add support for Python 3.12

Pull Request - State: closed - Opened by sphuber 9 months ago

#80 - Dependencies: Add support for Python 3.12

Pull Request - State: closed - Opened by sphuber 9 months ago

#79 - `prepare_computer`: Check whether `default_mpiprocs_per_machine` is set

Pull Request - State: closed - Opened by sphuber 9 months ago - 3 comments

#79 - `prepare_computer`: Check whether `default_mpiprocs_per_machine` is set

Pull Request - State: closed - Opened by sphuber 9 months ago - 3 comments

#78 - Set `default_mpiprocs_per_machine` on `localhost` computer if it already exists and is not set

Issue - State: closed - Opened by sphuber 9 months ago
Labels: priority/nice to have, type/enhancement, topics/launchers

#78 - Set `default_mpiprocs_per_machine` on `localhost` computer if it already exists and is not set

Issue - State: closed - Opened by sphuber 9 months ago
Labels: priority/nice to have, type/enhancement, topics/launchers

#77 - Set default localhost scratch to `$TMP/aiida_shell_scratch`

Pull Request - State: closed - Opened by sphuber 9 months ago

#77 - Set default localhost scratch to `$TMP/aiida_shell_scratch`

Pull Request - State: closed - Opened by sphuber 9 months ago

#76 - `ShellJob`: Fix symlinking of remote folder data

Pull Request - State: closed - Opened by sphuber 9 months ago

#76 - `ShellJob`: Fix symlinking of remote folder data

Pull Request - State: closed - Opened by sphuber 9 months ago

#75 - Fix option->options

Pull Request - State: closed - Opened by giovannipizzi 9 months ago - 7 comments

#75 - Fix option->options

Pull Request - State: closed - Opened by giovannipizzi 9 months ago - 7 comments

#74 - Allow for relative paths in the code (or adapt prepare_code)

Issue - State: closed - Opened by giovannipizzi 9 months ago - 4 comments

#74 - Allow for relative paths in the code (or adapt prepare_code)

Issue - State: closed - Opened by giovannipizzi 9 months ago - 4 comments

#73 - `launch_shell_job`: Add option to keep skip resolving of `command`

Pull Request - State: closed - Opened by sphuber 9 months ago

#73 - `launch_shell_job`: Add option to keep skip resolving of `command`

Pull Request - State: closed - Opened by sphuber 9 months ago

#72 - Allow skipping making the command executable absolute in `launch_shell_job`

Issue - State: closed - Opened by sphuber 9 months ago
Labels: priority/nice to have, type/accepted feature, topic/shell-job

#72 - Allow skipping making the command executable absolute in `launch_shell_job`

Issue - State: closed - Opened by sphuber 9 months ago
Labels: priority/nice to have, type/accepted feature, topic/shell-job

#71 - Docs: Add a favicon

Pull Request - State: closed - Opened by sphuber 9 months ago

#71 - Docs: Add a favicon

Pull Request - State: closed - Opened by sphuber 9 months ago

#70 - `ShellJob`: Detect and prevent filename clashes

Pull Request - State: closed - Opened by sphuber 9 months ago

#70 - `ShellJob`: Detect and prevent filename clashes

Pull Request - State: closed - Opened by sphuber 9 months ago

#69 - Dependencies: Update minimum requirement `aiida-core~=2.5`

Pull Request - State: closed - Opened by sphuber 10 months ago

#69 - Dependencies: Update minimum requirement `aiida-core~=2.5`

Pull Request - State: closed - Opened by sphuber 10 months ago

#68 - Add a check that input files are not overwritten by output files

Issue - State: closed - Opened by sphuber 10 months ago
Labels: priority/important, type/bug, topic/shell-job

#68 - Add a check that input files are not overwritten by output files

Issue - State: closed - Opened by sphuber 10 months ago
Labels: priority/important, type/bug, topic/shell-job

#67 - Docs: Add how-to on use of `prepend_text` metadata option

Pull Request - State: closed - Opened by sphuber 10 months ago

#66 - Add `stdout` and `stderr` outputs

Pull Request - State: closed - Opened by superstar54 10 months ago - 8 comments

#65 - Got error when running example from aiida-shell doc

Issue - State: closed - Opened by superstar54 10 months ago - 9 comments

#65 - Got error when running example from aiida-shell doc

Issue - State: closed - Opened by superstar54 10 months ago - 9 comments

#64 - Docs: Add section on how to run with MPI

Pull Request - State: closed - Opened by sphuber 11 months ago

#64 - Docs: Add section on how to run with MPI

Pull Request - State: closed - Opened by sphuber 11 months ago

#63 - Docs: Add section with examples

Pull Request - State: closed - Opened by sphuber 11 months ago

#63 - Docs: Add section with examples

Pull Request - State: closed - Opened by sphuber 11 months ago

#62 - Devops: Add pre commit formatters

Pull Request - State: closed - Opened by sphuber 12 months ago

#62 - Devops: Add pre commit formatters

Pull Request - State: closed - Opened by sphuber 12 months ago

#61 - add 'limitations' section to intro

Issue - State: closed - Opened by ltalirz 12 months ago - 8 comments

#61 - add 'limitations' section to intro

Issue - State: closed - Opened by ltalirz 12 months ago - 8 comments

#60 - `ShellJob`: Automatically serialize string for `arguments`

Pull Request - State: closed - Opened by sphuber 12 months ago

#60 - `ShellJob`: Automatically serialize string for `arguments`

Pull Request - State: closed - Opened by sphuber 12 months ago

#59 - Dependencies: Update `aiida-core~=2.4`

Pull Request - State: closed - Opened by sphuber 12 months ago

#59 - Dependencies: Update `aiida-core~=2.4`

Pull Request - State: closed - Opened by sphuber 12 months ago

#58 - Bug: Default submit script is overridden by `RemoteData`

Issue - State: closed - Opened by hujay2019 about 1 year ago - 8 comments
Labels: priority/critical, type/bug, topic/shell-job

#58 - Bug: Default submit script is overridden by `RemoteData`

Issue - State: closed - Opened by hujay2019 about 1 year ago - 8 comments
Labels: priority/critical, type/bug, topic/shell-job