Updated README.md; added metadata.yml; the lead branch is now master, inactive branches became tags

README.md

-[NOMAD Laboratory CoE](http://nomad-coe.eu) parser for [Molcas](http://www.flapw.de/pm/)
+This is a NOMAD parser for [Molcas](http://molcas.org/). It will read Molcas input and
+output files and provide all information in NOMAD's unified Metainfo based Archive format.
 
-The original of this repository lives at https://gitlab.rzg.mpg.de/nomad-lab/parser-molcas
-but probably you want to clone recursively https://gitlab.rzg.mpg.de/nomad-lab/nomad-lab-base
-to get all dependencies.
\ No newline at end of file
+## 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 molcas please provide at least the files from this table if applicable to your
+calculations (remember that you can provide more files if you want):
+
+
+
+To create an upload with all calculations in a directory structure:
+
+```
+zip -r <upload-file>.zip <directory>/*
+```
+
+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
+
+You can use NOMAD's parsers and normalizers locally on your computer. You need to install
+NOMAD's pypi package:
+
+```
+pip install nomad-lab
+```
+
+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:
+
+```
+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
+backend = parse(sys.argv[1])
+# run all normalizers
+normalize_all(backend)
+
+# get the 'main section' section_run as a metainfo object
+section_run = backend.resource.contents[0].section_run[0]
+
+# get the same data as JSON serializable Python dict
+python_dict = section_run.m_to_dict()
+```
+
+## 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-molcas parser-molcas
+pip install -e parser-molcas
+```
+
+Running the parser now, will use the parser's Python code from the clone project.

metadata.yml

+code-label: Molcas
+code-label-style: 'Capitals: M; also seen all in capitals'
+code-url: http://molcas.org/
+parser-dir-name: dependencies/parsers/molcas/
+parser-git-url: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-molcas
+parser-specific: ''
+table-of-files: ''