README.rst

###################
Offline Calibration
###################

The offline calibration is a package that consists of different services,
responsible for applying most of the offline calibration and characterization
for the detectors.

.. contents::


Offline Calibration Installation
********************************

It's recommended to install the offline calibration (pycalibration) package on
maxwell, using the anaconda/3 environment.

The following instructions clone from the EuXFEL GitLab instance using SSH
remote URLs, this assumes that you have set up SSH keys for use with GitLab
already. If you have not then read the appendix section on `SSH Key Setup for
GitLab`_ for instructions on how to do this .


Installation using python virtual environment - recommended
===========================================================

`pycalibration` uses the same version of Python as Karabo, which in June 2021
updated to use Python 3.8. Currently the default python installation on Maxwell
is still Python 3.6.8, so Python 3.8 needs to be loaded from a different
location.

One option is to use the Maxwell Spack installation, running `module load
maxwell` will activate the test Spack instance from DESY, then you can use
`module load python-3.8.6-gcc-10.2.0-622qtxd` to Python 3.8. Note that this Spack
instance is currently a trial phase and may not be stable.

Another option is to use `pyenv`, we provide a pyenv installation at
`/gpfs/exfel/sw/calsoft/.pyenv` which we use to manage different versions of
python. This can be activated with ``source /gpfs/exfel/sw/calsoft/.pyenv/bin/activate``

A quick setup would be:

1. ``source /gpfs/exfel/sw/calsoft/.pyenv/bin/activate``
2. ``git clone --branch 3.14.4 ssh://git@git.xfel.eu:10022/detectors/pycalibration.git && cd pycalibration`` - clone the offline calibration package from EuXFEL GitLab
3. ``pyenv shell 3.8.18`` - load required version of python
4. ``python3 -m venv .venv`` - create the virtual environment
5. ``source .venv/bin/activate`` - activate the virtual environment
6. ``python3 -m pip install --upgrade pip`` - upgrade version of pip
7. ``python3 -m pip install .`` - install the pycalibration package (add ``-e`` flag for editable development installation)

Copy/paste script:

.. code::

  source /gpfs/exfel/sw/calsoft/.pyenv/bin/activate
  git clone ssh://git@git.xfel.eu:10022/detectors/pycalibration.git
  cd pycalibration
  pyenv shell 3.8.18
  python3 -m venv .venv
  source .venv/bin/activate
  python3 -m pip install --upgrade pip
  python3 -m pip install .  # `-e` flag for editable install, e.g. `pip install -e .`


Installation into user home directory
=====================================

This is not recommended as `pycalibration` has pinned dependencies for
stability, if you install it directly into you users home environment then it
will downgrade/upgrade your local packages, which may cause major issues and may
**break your local environment**, it is highly recommended to use the venv
installation method instead.

1. ``source /gpfs/exfel/sw/calsoft/.pyenv/bin/activate``
2. ``git clone ssh://git@git.xfel.eu:10022/detectors/pycalibration.git && cd pycalibration`` - clone the offline calibration package from EuXFEL GitLab
3. ``pyenv shell 3.8.18`` - load required version of python
4. ``pip install .`` - install the pycalibration package (add ``-e`` flag for editable development installation)
5. ``export PATH=$HOME/.local/bin:$PATH`` - make sure that the home directory is in the PATH environment variable

Copy/paste script:

.. code::

  source /gpfs/exfel/sw/calsoft/.pyenv/bin/activate
  git clone ssh://git@git.xfel.eu:10022/detectors/pycalibration.git
  pyenv shell 3.8.18
  cd pycalibration
  pip install --user .  # `-e` flag for editable install, e.g. `pip install -e .`
  export PATH=$HOME/.local/bin:$PATH


Creating an ipython kernel for virtual environments
===================================================

To create an ipython kernel with pycalibration available you should (if using a
venv) activate the virtual environment first, and then run:

.. code::

  python3 -m pip install ipykernel  # If not using a venv add `--user` flag
  python3 -m ipykernel install --user --name pycalibration --display-name "pycalibration"  # If not using a venv pick different name

This can be useful for Jupyter notebook tools as https://max-jhub.desy.de/hub/login


Offline Calibration Configuration
*********************************

The offline calibration package is configured with three configuration files:

- `webservice/config/webservice.yaml` - configuration for the web service
- `webservice/config/serve_overview.yaml` - configuration for the overview page
- `src/cal_tools/restful_config.yaml` - configuration for RESTful access to myMDC and CalCat by cal tools

These configuration files should not be modified directly, instead you should
create a file `$CONFIG.secrets.yaml` (e.g. `webservice.secrets.yaml`) in the
configuration directory, and then add any modifications, such as secrets, to
this file.

Alternatively, configurations are also searched for in
`~/.config/pycalibration/$MODULE/$CONFIG.yaml` (e.g.
`~/.config/pycalibration/webservice/serve_overview.yaml`), which is a useful
place to store configurations like secrets so that they are present even if you
delete the pycalibration directory, or if you have multiple `pycalibration`
repos checked out, as you no longer need to copy/paste the configurations each
time.

Finally, you can use environment variables to override the configuration without
modifying any files, which is useful for one-off changes or if you are running
tests in a CI environment. The environment variables should be prefixed with:

- `webservice/config/webservice.yaml` - `CAL_WEBSERVICE`
- `webservice/config/serve_overview.yaml` - `CAL_SERVE_OVERVIEW`
- `src/cal_tools/restful_config.yaml` - `CAL_CAL_TOOLS`

Followed by an underscore and the configuration key you wish to change. Nested
keys can be accessed with two underscores, e.g.
`CAL_WEBSERVICE_CONFIG_REPO__URL` would modify the `config-repo: url: ` value.

Note that the order of priority is:

- default configuration - e.g. `webservice/config/webservice.yaml`
- local configuration - e.g. `webservice/config/webservice.secrets.yaml`
- user configuration - e.g. `~/.config/pycalibration/webservice/webservice.yaml`
- environment variables - e.g. `export CAL_WEBSERVICE_*=...`

Examples
========

For example, `webservice/config/webservice.yaml` has:

```yaml
config-repo:
    url:  "@note add this to secrets file"
    local-path: "@format {env[HOME]}/calibration_config"
...
metadata-client:
    user-id: "@note add this to secrets file"
    user-secret: "@note add this to secrets file"
    user-email: "@note add this to secrets file"
```

So you would create a file `webservice/config/webservice.secrets.yaml`:

```yaml
config-repo:
    url: "https://USERNAME:TOKEN@git.xfel.eu/gitlab/detectors/calibration_configurations.git"

metadata-client:
    user-id: "id..."
    user-secret: "secret..."
    user-email: "calibration@example.com"
```

Alternatively, this file could be placed at `~/.config/pycalibration/webservice/webservice.yaml`

Checking Configurations
=======================

Having multiple nested configurations can get a bit confusing, so `dynaconf`
includes a command to help view what a configuration will be resolved to. Once
you have activated the python environment pycalibration is installed in, you
can run the command `dynaconf -i webservice.config.webservice list` to list the
current configuration values:

```
> dynaconf -i webservice.config.webservice list
Working in main environment
WEBSERVICE_DIR<PosixPath> PosixPath('/home/roscar/work/git.xfel.eu/detectors/pycalibration/webservice')
CONFIG-REPO<dict> {'local-path': '/home/roscar/calibration_config',
 'url': 'https://haufs:AAABBBCCCDDDEEEFFF@git.xfel.eu/gitlab/detectors/calibration_configurations.git'}
WEB-SERVICE<dict> {'allowed-ips': '131.169.4.197, 131.169.212.226',
 'bind-to': 'tcp://*',
 'job-db': '/home/roscar/work/git.xfel.eu/detectors/pycalibration/webservice/webservice_jobs.sqlite',
 'job-timeout': 3600,
 'job-update-interval': 60,
 'port': 5556}
METADATA-CLIENT<dict> {'auth-url': 'https://in.xfel.eu/test_metadata/oauth/authorize',
 'base-api-url': 'https://in.xfel.eu/metadata/api/',
 'metadata-web-app-url': 'https://in.xfel.eu/test_metadata',
 'refresh-url': 'https://in.xfel.eu/test_metadata/oauth/token',
 'scope': '',
 'token-url': 'https://in.xfel.eu/test_metadata/oauth/token',
 'user-email': 'calibration@example.com',
 'user-id': 'AAABBBCCCDDDEEEFFF',
 'user-secret': 'AAABBBCCCDDDEEEFFF'}
KAFKA<dict> {'brokers': ['it-kafka-broker01.desy.de',
             'it-kafka-broker02.desy.de',
             'it-kafka-broker03.desy.de'],
 'topic': 'xfel-test-offline-cal'}
CORRECT<dict> {'cmd': 'python -m xfel_calibrate.calibrate {detector} CORRECT '
        '--slurm-scheduling {sched_prio} --slurm-mem 750 --request-time '
        '{request_time} --slurm-name '
        '{action}_{instrument}_{detector}_{cycle}_p{proposal}_{runs} '
        '--report-to '
        '/gpfs/exfel/exp/{instrument}/{cycle}/p{proposal}/usr/Reports/{runs}/{det_instance}_{action}_{proposal}_{runs}_{time_stamp} '
        '--cal-db-timeout 300000 --cal-db-interface '
        'tcp://max-exfl-cal001:8015#8044',
 'in-folder': '/gpfs/exfel/exp/{instrument}/{cycle}/p{proposal}/raw',
 'out-folder': '/gpfs/exfel/d/proc/{instrument}/{cycle}/p{proposal}/{run}',
 'sched-prio': 80}
DARK<dict> {'cmd': 'python -m xfel_calibrate.calibrate {detector} DARK --concurrency-par '
        'karabo_da --slurm-scheduling {sched_prio} --request-time '
        '{request_time} --slurm-name '
        '{action}_{instrument}_{detector}_{cycle}_p{proposal}_{runs} '
        '--report-to '
        '/gpfs/exfel/d/cal/caldb_store/xfel/reports/{instrument}/{det_instance}/{action}/{action}_{proposal}_{runs}_{time_stamp} '
        '--cal-db-interface tcp://max-exfl-cal001:8015#8044 --db-output',
 'in-folder': '/gpfs/exfel/exp/{instrument}/{cycle}/p{proposal}/raw',
 'out-folder': '/gpfs/exfel/u/usr/{instrument}/{cycle}/p{proposal}/dark/runs_{runs}',
 'sched-prio': 10}
```

And here you can see that `metadata-client: user-id: ` contains the ID now
instead of the note "add this to secrets file", so the substitution has worked
correctly.


Contributing
************

Guidelines
==========

Development guidelines can be found on the GitLab Wiki page here: https://git.xfel.eu/gitlab/detectors/pycalibration/wikis/GitLab-Guidelines


Basics
======

If you are installing the package for development purposes then you should
install the optional dependencies as well. Follow the instructions as above, but
instead of ``pip install .`` use ``pip install ".[test,dev]"`` to install both
the extras.

The installation instructions above assume that you have set up SSH keys for use
with GitLab to allow for passwordless clones from GitLab, this way it's possible
to run ``pip install git+ssh...`` commands and install packages directly from
GitLab.

To do this check the settings page here: https://git.xfel.eu/gitlab/profile/keys


Pre-Commit Hooks
================

This repository uses pre-commit hooks automatically run some code quality and
standard checks, this includes the following:

a. ``identity`` - The 'identity' meta hook prints off a list of files that the hooks will execute on
b. 'Standard' file checks

   1. ``check-added-large-files`` - Ensures no large files are committed to repo
   2. ``check-ast`` - Checks that the python AST is parseable
   3. ``check-json`` - Checks json file formatting is parseable
   4. ``check-yaml`` - Checks yaml file formatting is parseable
   5. ``check-toml`` - Checks toml file formatting is parseable
   6. ``rstcheck`` - Checks rst file formatting is parseable
   7. ``end-of-file-fixer`` - Fixes EoF to be consistent
   8. ``trailing-whitespace`` - Removes trailing whitespaces from lines
   9. ``check-merge-conflict`` - Checks no merge conflicts remain in the commit
   10. ``mixed-line-ending`` - Fixes mixed line endings

c. Code checks

   1. ``flake8`` - Code style checks
   2. ``isort`` - Sorts imports in python files
   3. ``check-docstring-first`` - Ensures docstrings are in the correct place

d. Notebook checks

   1. ``nbqa-flake8`` - Runs flake8 on notebook cells
   2. ``nbqa-isort`` - Runs isort on notebook cells
   3. ``nbstripoutput`` - Strips output from ipynb files

To install these checks, set up you environment as mentioned above and then run
the command:

.. code::

  pre-commit install-hooks

This will set up the hooks in git locally, so that each time you run the command
``git commit`` the hooks get executed on the **staged files only**, beware that
if the pre-commit hooks find required changes some of them will **modify your
files**, however they only modify the current working files, not the ones you
have already staged. This means that you can look at the diff between your
staged files and the ones that were modified to see what changes are suggested.


Run Checks Only On Diffs
------------------------

Typically ``pre-commit`` is ran on ``--all-files`` within a CI, however as this
is being set up on an existing codebase these checks will always fail with a
substantial number of issues. Using some creative workarounds, the CI has been
set up to only run on files which have changed between a PR and the target
branch.

If you want to run the pre-commit checks as they would run on the CI, then you
can use the ``bin/pre-commit-diff.sh`` to execute the checks as on the CI
pipeline.

A side effect of this is that the checks will run on **all** of the differences
between the 'local' and target branch. This means that if changes have recently
been merged into the target branch, and there is divergence between the two,
then the tests will run on all the differences.

If this happens and the hooks in the CI (or via the script) run on the wrong
files then you should **rebase onto the target branch** to prevent the checks
from running on the wrong files/diffs.


Skipping Checks
---------------

If the checks are failing and you want to ignore them on purpose then you have two options:

- use the ``--no-verify`` flag on your ``git commit`` command to skip them, e.g. ``git commit -m "Commit skipping hooks" --no-verify``
- use the variable ``SKIP=hooks,to,skip`` before the git commit command to list hooks to skip, e.g. ``SKIP=flake8,isort git commit -m "Commit skipping only flake8 and isort hooks"``

In the CI pipeline the pre-commit check stage has ``allow_failure: true`` set so
that it is possible to ignore errors in the checks, and so that subsequent
stages will still run even if the checks have failed. However there should be a
good reason for allowing the checks to fail, e.g. checks failing due to
unmodified sections of code being looked at.


Python Scripted Calibration
***************************

To launch correction or characterisation jobs, run something like this::

    xfel-calibrate AGIPD CORRECT \
    --in-folder /gpfs/exfel/exp/SPB/202131/p900215/raw --run 591 \
    --out-folder /gpfs/exfel/data/scratch/kluyvert/agipd-calib-900215-591 \
    --karabo-id SPB_DET_AGIPD1M-1 --karabo-id-control SPB_IRU_AGIPD1M1 \
    --karabo-da-control AGIPD1MCTRL00 --modules 0-4

The first two arguments refer to a *detector* and an *action*, and are used to
find the appropriate notebook to run. Most of the optional arguments are
translated into parameter assignments in the notebook, e.g. ``--modules 0-4``
sets ``modules = [0, 1, 2, 3]`` in the notebook.

This normally submits jobs to Slurm to do the work; you can check their status
with ``squeue --me``. If you are working on a dedicated node, you can use the
``--no-cluster-job`` option to run all the work on that node instead.

The notebooks will be used to create a PDF report after the jobs have run.
This will be placed in ``--out-folder`` by default, though it can be overridden
with the ``--report-to`` option.

Reproducing calibration
=======================

The information to run the calibration code again is saved to a directory next to
the PDF report, named starting with ``slurm_out_``. It can be run as a new job
like this::

python3 -m xfel_calibrate.repeat \
    /gpfs/exfel/data/scratch/kluyvert/agipd-calib-900215-591/slurm_out_AGIPDOfflineCorrection \
    --out-folder /gpfs/exfel/data/scratch/kluyvert/agipd-calib-900215-591-repro

The information in the directory includes a Pip ``requirements.txt`` file
listing the packages installed when this task was first set up. For better
reproducibility, use this to create a similar environment, and pass
``--python path/to/bin/python`` to run notebooks in that environment.
Future work will automate this step.

.. note::

   Our aim here is to run the same code as before, with the same parameters,
   in a similar software environment. This should produce essentially the same
   results, but not necessarily exactly identical. The code which runs may
   use external resources, or involve some randomness, and even different
   hardware may make small differences.

Appendix
********

Important information that doesn't really fit in as part of the readme.

TODO: Place this into the docs? Also, improve docs (out of scope for PR !437)


SSH Key Setup for GitLab
========================

It is highly recommended to set up SSH keys for access to GitLab as this
simplifies the setup process for all of our internal software present on GitLab.

To set up the keys:

1. Connect to Maxwell
2. Generate a new keypair with ``ssh-keygen -o -a 100 -t ed25519``, you can
   either leave this in the default location (``~/.ssh/id_ed25519``) or place it
   into a separate directory to make management of keys easier if you already
   have multiple ones. If you are using a password for your keys please check
   this page to learn how to manage them: https://docs.github.com/en/github/authenticating-to-github/generating-a-new-ssh-key-and-adding-it-to-the-ssh-agent#adding-your-ssh-key-to-the-ssh-agent
3. Add the public key (``id_ed25519.pub``) to your account on GitLab: https://git.xfel.eu/gitlab/profile/keys
4. Add the following to your ``~/.ssh/config`` file

.. code::

  # Special flags for gitlab over SSH
  Host git.xfel.eu
      User git
      Port 10022
      ForwardX11 no
      IdentityFile ~/.ssh/id_ed25519

Once this is done you can clone repositories you have access to from GitLab
without having to enter your password each time. As ``pycalibration``
requirements are installed from SSH remote URLs having SSH keys set up is a
requirement for installing pycalibration.


GitLab Access for ``xcaltst`` and ``xcal``
==========================================

To make it easier to work with and deploy software via ``xcaltst``/``xcal``, we
have created an xcal account for gitlab with the following details:

- Full Name: ReadOnly Gitlab Calibration External
- User ID: 423
- Username: ``xcalgitlab``
- Password: ask Robert Rosca

This account is intended to be used as a read only account which can be given
access to certain repos to make it easier to clone them when using our
functional accounts on Maxwell.

The ``xcaltst`` account has an ed25519 keypair under ``~/.ssh/gitlab/``, the
public key has been added to the ``xcalgitlab``'s approved SSH keys.

Additionally this block has been added to ``~/.ssh/config``:

.. code::

  # Special flags for gitlab over SSH
  Host git.xfel.eu
      User git
      Port 10022
      ForwardX11 no
      IdentityFile ~/.ssh/gitlab/id_ed25519

Now any repository that ``xcalgitlab`` has read access to, e.g. if it is added as
a reporter, can be cloned on Maxwell without having to enter a password.

For example, ``xcalgitlab`` is a reporter on the pycalibration
https://git.xfel.eu/gitlab/detectors/pycalibration repository, so now
``xcalgitlab`` can do passwordless clones with SSH:

.. code::

  [xcaltst@max-exfl-cal002 tmp]$ git clone ssh://git@git.xfel.eu:10022/detectors/pycalibration.git
  Cloning into 'pycalibration'...
  remote: Enumerating objects: 9414, done.
  remote: Counting objects: 100% (9414/9414), done.
  remote: Compressing objects: 100% (2858/2858), done.
  remote: Total 9414 (delta 6510), reused 9408 (delta 6504)
  Receiving objects: 100% (9414/9414), 611.81 MiB | 54.87 MiB/s, done.
  Resolving deltas: 100% (6510/6510), done.

References:

- Redmine ticket: https://in.xfel.eu/redmine/issues/83954
- Original issue: https://git.xfel.eu/gitlab/detectors/calibration_workshop/issues/121