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16 changes: 15 additions & 1 deletion docs/cookbook/jq_inspection.rst
Original file line number Diff line number Diff line change
Expand Up @@ -24,7 +24,20 @@ To view all the top-level JSON keys, use ``jq "keys" filename.json``, for exampl

You can use ``"keys[]"`` instead of ``"keys"`` for a cleaner output.

Now that we know ``estimate`` is at the top-level of the JSON, we can use the following command to see all the values for the ``estimate`` key:
Now that you know ``estimate`` is at the top-level of the JSON, you can use the following pattern to see the next level of keys:

.. code:: bash

$ jq ".estimate | keys " rbfe_lig_ejm_46_solvent_lig_jmc_28_solvent.json
{
"magnitude",
"unit":,
":is_custom:":,
"pint_unit_registry":
}


If you want to show all the keys _and_ their values, simply omit ``| key`` from the query:

.. code:: bash

Expand All @@ -36,6 +49,7 @@ Now that we know ``estimate`` is at the top-level of the JSON, we can use the fo
"pint_unit_registry": "openff_units"
}


This can be very helpful for quickly checking results for many files, for example:

.. code:: bash
Expand Down
11 changes: 6 additions & 5 deletions docs/environment.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -5,6 +5,7 @@ channels:
# explicit pins to speed up build:
dependencies:
- autodoc-pydantic == 1.9.0
- docutils == 0.20
- gitpython == 3.1.45
- kartograf == 1.2.0
- konnektor == 0.2.0
Expand All @@ -13,7 +14,7 @@ dependencies:
- myst-parser == 4.0.1
- nbsphinx == 0.9.7
- nbsphinx-link == 1.3.0
- openff-toolkit-base >= 0.13.0
- openff-toolkit-base == 0.17.0
- openff-units == 0.3.1
- openmm == 8.3.1
- packaging == 25.0
Expand All @@ -32,7 +33,7 @@ dependencies:

# These are added automatically by RTD, so we include them here
# for a consistent environment.
- mock
- pillow
- sphinx
- sphinx_rtd_theme
- mock==5.2.0
- pillow==11.3.0
# - sphinx
# - sphinx_rtd_theme