.gitlab-ci.yml

-stages:
-  - test
-
-testing:
-  stage: test
-  script:
-    - cd .. && rm -rf nomad-lab-base
-    - git clone --recursive git@gitlab.mpcdf.mpg.de:nomad-lab/nomad-lab-base.git
-    - cd nomad-lab-base
-    - git submodule foreach git checkout master
-    - git submodule foreach git pull
-    - sbt bigdft/test
-    - export PYTHONEXE=/labEnv/bin/python
-    - sbt bigdft/test
-  only:
-    - master
-  tags:
-    - test
-    - spec2

README.md

-This is the main repository of the [NOMAD](https://www.nomad-coe.eu/) parser for
-[BigDFT](http://bigdft.org/).
+This is a NOMAD parser for [BigDFT](http://bigdft.org/). It will read BigDFT input and
+output files and provide all information in NOMAD's unified Metainfo based Archive format.
 
-# Example
-```python
-    from bigdftparser import BigDFTParser
-    import matplotlib.pyplot as mpl
+## Preparing code input and output file for uploading to NOMAD
+
+NOMAD accepts `.zip` and `.tar.gz` archives as uploads. Each upload can contain arbitrary
+files and directories. NOMAD will automatically try to choose the right parser for you files.
+For each parser (i.e. for each supported code) there is one type of file that the respective
+parser can recognize. We call these files `mainfiles` as they typically are the main
+output file a code. For each `mainfile` that NOMAD discovers it will create an entry
+in the database that users can search, view, and download. NOMAD will associate all files
+in the same directory as files that also belong to that entry. Parsers
+might also read information from these auxillary files. This way you can add more files
+to an entry, even if the respective parser/code might not directly support it.
+
+For BigDFT please provide at least the files from this table if applicable to your
+calculations (remember that you can provide more files if you want):
 
-    # 1. Initialize a parser with a set of default units.
-    default_units = ["eV"]
-    parser = BigDFTParser(default_units=default_units)
 
-    # 2. Parse a file
-    path = "path/to/main.file"
-    results = parser.parse(path)
 
-    # 3. Query the results with using the id's created specifically for NOMAD.
-    scf_energies = results["energy_total_scf_iteration"]
-    mpl.plot(scf_energies)
-    mpl.show()
+To create an upload with all calculations in a directory structure:
+
+```
+zip -r <upload-file>.zip <directory>/*
 ```
 
-# Installation
-The code is python 2 and python 3 compatible. First download and install
-the nomadcore package:
+Go to the [NOMAD upload page](https://nomad-lab.eu/prod/rae/gui/uploads) to upload files
+or find instructions about how to upload files from the command line.
+
+## Using the parser
 
-```sh
-git clone https://gitlab.mpcdf.mpg.de/nomad-lab/python-common.git
-cd python-common
-pip install -r requirements.txt
-pip install -e .
+You can use NOMAD's parsers and normalizers locally on your computer. You need to install
+NOMAD's pypi package:
+
+```
+pip install nomad-lab
 ```
 
-Then download the metainfo definitions to the same folder where the
-'python-common' repository was cloned:
+To parse code input/output from the command line, you can use NOMAD's command line
+interface (CLI) and print the processing results output to stdout:
 
-```sh
-git clone https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info.git
 ```
+nomad parse --show-archive <path-to-file>
+```
+
+To parse a file in Python, you can program something like this:
+```python
+import sys
+from nomad.cli.parse import parse, normalize_all
+
+# match and run the parser
+archive = parse(sys.argv[1])
+# run all normalizers
+normalize_all(archive)
 
-Finally download and install the parser:
+# get the 'main section' section_run as a metainfo object
+section_run = archive.section_run[0]
 
-```sh
-git clone https://gitlab.mpcdf.mpg.de/nomad-lab/parser-big-dft.git
-cd parser-big-dft
-pip install -e .
+# get the same data as JSON serializable Python dict
+python_dict = section_run.m_to_dict()
 ```
 
-# Notes
-The parser is based on BigDFT 1.8.
+## Developing the parser
+
+Also install NOMAD's pypi package:
+
+```
+pip install nomad-lab
+```
+
+Clone the parser project and install it in development mode:
+
+```
+git clone https://gitlab.mpcdf.mpg.de/nomad-lab/parser-bigdft parser-bigdft
+pip install -e parser-bigdft
+```
+
+Running the parser now, will use the parser's Python code from the clone project.
+
+

metadata.yaml

+codeLabel: BigDFT
+codeLabelStyle: 'Capitals: B,D,F,T,'
+codeUrl: http://bigdft.org/
+parserDirName: dependencies/parsers/bigdft/
+parserGitUrl: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-bigdft
+parserSpecific: ''
+tableOfFiles: ''