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Bug #3141

Task #2045: API design and language bindings

Feature #2993: Scalar and structured type expression and definitions for API

gmxapi File placeholders missing from beta release

Added by Eric Irrgang 9 months ago. Updated 7 months ago.

Status:
New
Priority:
Normal
Assignee:
Category:
gmxapi
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

The example scripts for the 2020 gmxapi functionality indicate placeholder syntax for output files produced by gmxapi.commandline_operation, but this placeholder syntax was overlooked for beta 1. The placeholder allows a filesystem location to be managed by the execution context so that output files that do not yet exist can be referenced as input files for other operations.


Related issues

Related to GROMACS - Feature #3149: Python user interface for obtaining simulation artifacts as files.New

History

#1 Updated by Eric Irrgang 9 months ago

  • Private changed from Yes to No

#2 Updated by Eric Irrgang 9 months ago

  • Related to Feature #3149: Python user interface for obtaining simulation artifacts as files. added

#3 Updated by Eric Irrgang 7 months ago

If advertised use cases are not possible without a change under this task, then we can address it as a bug, and should be easily achieved in a gmxapi 0.1.x patch release, but it is not likely to be addressed before the initial GROMACS 2020 release, and gmxapi 0.1 has been tagged and released.

#4 Updated by Eric Irrgang 7 months ago

  • Target version changed from 2020 to 2021-infrastructure-stable

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