# Code guidelines

NOMAD has a long history and many people are involved in its development. These guidelines are set out to keep the code quality high and consistent. Please read them carefully.

## Principles and rules¶

• simple first, complicated only when necessary
• search and adopt generic established 3rd party solutions before implementing specific solutions
• only uni directional dependencies between components/modules, no circles
• only one language: Python (except, GUI of course)

The are some rules or better strong guidelines for writing code. The following applies to all python code (and were applicable, also to JS and other code):

• Use an IDE (e.g. vscode or otherwise automatically enforce code (formatting and linting). Use nomad qa before committing. This will run all tests, static type checks, linting, etc.

• There is a style guide to python. Write pep-8 compliant python code. An exception is the line cap at 79, which can be broken but keep it 90-ish.

• Test the public interface of each sub-module (i.e. python file)

• Be pythonic and watch this.

• Add doc-strings to the public interface of each sub-module (e.g. python file). Public meaning API that is exposed to other sub-modules (i.e. other python files).

• The project structure is according to this guide. Keep it!

• Write tests for all contributions.

• Adopt Clean Code practices. Here is a good introduction.

## Enforcing Rules with CI/CD¶

These guidelines are partially enforced by CI/CD. As part of CI all tests are run on all branches; further we run a linter, pep8 checker, and mypy (static type checker). You can run nomad qa to run all these tests and checks before committing.

See git/gitlab for more details on how to work with issues, branches, merge requests, and CI/CD.

## Documenting code¶

Write clean code that is easy to comprehend.

However, you should document the whole publically exposed interface of a module. For Python this include most classes and functions that you will write. For react its exported components and their props.

For all functionality that is exposed to clients (APIs, CLI, schema base classes and annotations, UI functionality), you must consider to add explanations, tutorials, and examples to the documentation system (i.e. the /docs folder). This is built with mkdocs and published as part of each NOMAD installation. Also mind /nomad/mkdocs.py and mkdocs.yaml and have a look at used plugins and extra functions. E.g. this includs generation of markdown from /examples or Pydantic models.

To document Python functions and classes, use google docstrings. Use markdown if you need to add markup, but try to reduce this to a minimum. You can use VSCode plugins like autoDocstring to help. Use single quotes (as always), pad single-line docstrings with spaces and start multi-line ones on a new line. Here are a few examples:

def generate_uuid() -> str:
''' Generates a base64 encoded Version 4 unique identifier. '''

return base64.encode(uuid4())

def add(a: float, b: float) -> float:
'''

Args:
a (float): One number.
b (float): The other number.

Returns:
float: The sum of a and b.
'''

return a + b


The only reason to comment individual lines is because there is absolutely no way to write it simple enough. The typical scenarios are:

• workarrounds to known issues with used dependencies
• complex interactions between seemingly unrelated pieces of code that cannot be resolved otherwise
• code that has to be cumbersome due to performance optimizations

DO NOT out-comment code. We have git for that.

## Names and identifiers¶

There is a certain terminology consistently used in this documentation and the source code. Use this terminology for identifiers.

Do not use abbreviations. There are (few) exceptions: proc (processing); exc, e (exception); calc (calculation), repo (repository), utils (utilities), and aux (auxiliary). Other exceptions are f for file-like streams and i for index running variables. Btw., the latter is almost never necessary in python.

Terms:

• upload: A logical unit that comprises a collection of files uploaded by a user, organized in a directory structure.
• entry: An archive item, created by parsing a mainfile. Each entry belongs to an upload and is associated with various metadata (an upload may have many entries).
• child entry: Some parsers generate multiple entries - a main entry plus some number of child entries. Child entries are identified by the mainfile plus a mainfile_key (string value).
• calculation: denotes the results of a theoretical computation, created by CMS code. Note that entries do not have to be based on calculations; they can also be based on experimental results.
• raw file: A user uploaded file, located somewhere in the upload's directory structure.
• mainfile: A raw file identified as parseable, defining an entry of the upload in question.
• aux file: Additional files the user uploaded within an upload.
• entry metadata: Some quantities of an entry that are searchable in NOMAD.
• archive data: The normalized data of an entry in nomad's meta-info-based format.

Throughout nomad, we use different ids. If something is called id, it is usually a random uuid and has no semantic connection to the entity it identifies. If something is called a hash then it is a hash generated based on the entity it identifies. This means either the whole thing or just some properties of this entities.

• The most common hashes is the entry_hash based on mainfile and auxfile contents.
• The upload_id is a UUID assigned to the upload on creation. It never changes.
• The mainfile is a path within an upload that points to a file identified as parseable. This also uniquely identifies an entry within the upload.
• The entry_id (previously called calc_id) uniquely identifies an entry. It is a hash over the mainfile and respective upload_id. NOTE: For backward compatibility, calc_id is also still supported in the api, but using it is strongly discouraged.
• We often use pairs of upload_id/entry_id, which in many contexts allow to resolve an entry-related file on the filesystem without having to ask a database about it.
• The pid or (coe_calc_id) is a legacy sequential interger id, previously used to identify entries. We still store the pid on these older entries for historical purposes.
• Calculation handle or handle_id are created based on those pid. To create hashes we use :py:func:nomad.utils.hash.

## Logging¶

There are three important prerequisites to understand about nomad-FAIRDI's logging:

• All log entries are recorded in a central elastic search database. To make this database useful, log entries must be sensible in size, frequence, meaning, level, and logger name. Therefore, we need to follow some rules when it comes to logging.
• We use an structured logging approach. Instead of encoding all kinds of information in log messages, we use key-value pairs that provide context to a log event. In the end all entries are stored as JSON dictionaries with @timestamp, level, logger_name, event plus custom context data. Keep events very short, most information goes into the context.
• We use logging to inform about the state of nomad-FAIRDI, not about user behavior, input, or data. Do not confuse this when determining the log-level for an event. For example, a user providing an invalid upload file should never be an error.

Please follow the following rules when logging:

• If a logger is not already provided, only use :py:func:nomad.utils.get_logger to acquire a new logger. Never use the build-in logging directly. These logger work like the system loggers, but allow you to pass keyword arguments with additional context data. See also the structlog docs.
• In many context, a logger is already provided (e.g. api, processing, parser, normalizer). This provided logger has already context information bounded. So it is important to use those instead of acquiring your own loggers. Have a look for methods called get_logger or attributes called logger.
• Keep events (what usually is called message) very short. Examples are: file uploaded, extraction failed, etc.
• Structure the keys for context information. When you analyse logs in ELK, you will see that the set of all keys over all log entries can be quit large. Structure your keys to make navigation easier. Use keys like nomad.proc.parser_version instead of parser_version. Use module names as prefixes.
• Don't log everything. Try to anticipate, how you would use the logs in case of bugs, error scenarios, etc.
• Don't log sensitive data.
• Think before logging data (especially dicts, list, numpy arrays, etc.).
• Logs should not be abused as a printf-style debugging tool.

The following keys are used in the final logs that are piped to Logstash. Notice that the key name is automatically formed by a separate formatter and may differ from the one used in the actual log call.

Keys that are autogenerated for all logs:

• @timestamp: Timestamp for the log
• @version: Version of the logger
• host: The host name from which the log originated
• path: Path of the module from which the log was created
• tags: Tags for this log
• type: The message_type as set in the LogstashFormatter
• level: The log level: DEBUG, INFO, WARNING, ERROR
• logger_name: Name of the logger
• nomad.service: The service name as configured in config.py
• nomad.release: The release name as configured in config.py

Keys that are present for events related to processing an entry:

• nomad.upload_id: The id of the currently processed upload
• nomad.entry_id: The id of the currently processed entry
• nomad.mainfile: The mainfile of the currently processed entry

Keys that are present for events related to exceptions:

• exc_info: Stores the full python exception that was encountered. All uncaught exceptions will be stored automatically here.
• digest: If an exception was raised, the last 256 characters of the message are stored automatically into this key. If you wish to search for exceptions in Kibana, you will want to use this value as it will be indexed unlike the full exception object.

We follow this recommendation of the Linux Foundation for the copyright notice that is placed on top of each source code file.

It is intended to provide a broad generic statement that allows all authors/contributors of the NOMAD project to claim their copyright, independent of their organization or individual ownership.

You can simply copy the notice from another file. From time to time we can use a tool like licenseheaders to ensure correct notices. In addition we keep an purely informative AUTHORS file.

## Git submodules and other "in-house" dependencies¶

As the NOMAD eco-systems grows, you might develop libraries that are used by NOMAD instead of being part of its main code-base. The same guide-lines should apply. You can use git-hub actions if you library is hosted on github to ensure automated linting and tests.