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Results Handling

It can be useful to understand how quacc handles files so that you can adjust the behavior for your needs. Let's consider a recipe that writes an input file INPUT and an output file OUTPUT.

Having an Organized Filesystem

If you want to achieve a bit more structure in how your files are stored, you can dynamically set the RESULTS_DIR for each project of interest. Importantly, this should be done by modifying the QUACC_RESULTS_DIR environment variable (e.g. in your submission script) rather than modifying the YAML file directly, such that the change reflects only your given workflow.

Scenario 1: The Default Case

Here, let us begin by assuming we are using the default quacc settings. By default, RESULTS_DIR is set to Path.cwd() (i.e. the current working directory), but this can be modified by the user.

Job Runtime

At job runtime, the file structure looks like:

RESULTS_DIR
├── tmp-quacc-2023-12-08-67890
│   ├── INPUT
    └── OUTPUT

Job Success

Once the job successfully completes, the file structure looks like:

RESULTS_DIR
├── quacc-2023-12-08-67890
│   ├── INPUT.gz
    └── OUTPUT.gz

Disabling Automated File Compression

If you don't want the results to be gzipped, you can set the GZIP_FILES setting to False.

Job Failure

If the job fails or does not complete, then the file structure looks like:

RESULTS_DIR
├── failed-quacc-2023-12-08-67890
│   ├── INPUT
    └── OUTPUT

Scenario 2: Specifying a SCRATCH_DIR

By default, the SCRATCH_DIR setting is set to None. This means that all the calculations will be run somewhere within the RESULTS_DIR. Sometimes, the filesystem where you want to permanently store the results and where you want to run the calculations is different. In this case, you can specify a SCRATCH_DIR setting to distinguish between the two.

Here, let's assume the user has specified the SCRATCH_DIR setting to be a custom path.

Job Runtime

At job runtime, the file structure looks like:

RESULTS_DIR
├── symlink-tmp-quacc-2023-12-08-67890
│

SCRATCH_DIR
├── tmp-quacc-2023-12-08-67890
│   ├── INPUT
    └── OUTPUT

Here, the symlink-tmp-quacc-2023-12-08-67890 is a temporary symbolic link that points to SCRATCH_DIR/tmp-quacc-2023-12-08-67890 so you can easily monitor the progress of the calculation. On Windows, no symbolink link is created, but the tmp-quacc-2023-12-08-67890 directory is still created in SCRATCH_DIR.

Job Success

Once the job successfully completes, the file structure looks like:

RESULTS_DIR
├── quacc-2023-12-08-67890
│   ├── INPUT.gz
    ├── OUTPUT.gz
    └── quacc_results.json.gz

SCRATCH_DIR
│

Job Failure

If the job fails or does not complete, then the file structure looks like:

RESULTS_DIR
├── symlink-failed-quacc-2023-12-08-67890
│

SCRATCH_DIR
├── failed-quacc-2023-12-08-67890
│   ├── INPUT
    └── OUTPUT