From 2cbb8361e743b60f39fc955038d114b3319f788d Mon Sep 17 00:00:00 2001 From: Tim Adler Date: Thu, 10 Sep 2026 11:29:30 +0200 Subject: [PATCH] docs(installation): Add CCD sync to test setup instructions I needed to adapt the dev setup instructions when I tried to run the tests locally: 1.) I needed to specify PDB_MIRROR_PATH before running aw setup tests 2.) The downloaded test_pack_latest.tar.gz, did not contain any CCD codes. I fixed the first by setting up the ENV variable. For the second, I ended up running `aw ccd sync test/data/ccd` in the root directory. --- docs/installation.rst | 31 ++++++++++++++++--------------- 1 file changed, 16 insertions(+), 15 deletions(-) diff --git a/docs/installation.rst b/docs/installation.rst index 3afa9e3a..b1689ed9 100644 --- a/docs/installation.rst +++ b/docs/installation.rst @@ -60,21 +60,7 @@ To install in a fresh environment: To run the AtomWorks test suite, you need to download the test data and configure environment variables. -**Step 1: Download test data** - -From the repository root, run: - -.. code-block:: bash - - atomworks setup tests - -This downloads and extracts the test pack (~500 MB) to ``tests/data/``, which includes: - -* ``tests/data/pdb/`` — A mini PDB mirror with test structures -* ``tests/data/ccd/`` — A mini CCD mirror with test ligand definitions -* ``tests/data/shared/`` — MSA files, templates, and metadata for ML tests - -**Step 2: Create a .env file** +**Step 1: Create a .env file** Create a ``.env`` file in the repository root with the paths to the test data: @@ -91,6 +77,21 @@ You can copy ``.env.sample`` as a starting point: cp .env.sample .env # Then edit .env to set the paths above +**Step 2: Download test data** + +From the repository root, run: + +.. code-block:: bash + + atomworks setup tests + atomworks ccd sync tests/data/ccd # (or $CCD_MIRROR_PATH if you exported the variable to your shell) + +This downloads and extracts the test pack (~500 MB) to ``tests/data/``, which includes: + +* ``tests/data/pdb/`` — A mini PDB mirror with test structures +* ``tests/data/ccd/`` — A mini CCD mirror with test ligand definitions +* ``tests/data/shared/`` — MSA files, templates, and metadata for ML tests + **Step 3: Run the tests** .. code-block:: bash