From a4832d39a8d30c3aee5e02af103eeef4bbc7eed2 Mon Sep 17 00:00:00 2001
From: temok-mx <temok.mx@gmail.com>
Date: Thu, 10 Sep 2020 17:23:12 +0200
Subject: [PATCH] Updated README.md; added metadata.yml; the lead branch is now
 master, inactive branches became tags

---
 .gitlab-ci.yml | 19 ------------
 README.md      | 83 ++++++++++++++++++++++++++++++++++++++++++++++----
 metadata.yml   |  7 +++++
 3 files changed, 84 insertions(+), 25 deletions(-)
 delete mode 100644 .gitlab-ci.yml
 create mode 100644 metadata.yml

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
deleted file mode 100644
index dcda665..0000000
--- a/.gitlab-ci.yml
+++ /dev/null
@@ -1,19 +0,0 @@
-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 elk/test
-    - export PYTHONEXE=/labEnv/bin/python
-    - sbt elk/test
-  only:
-    - master
-  tags:
-    - test
-    - spec2
diff --git a/README.md b/README.md
index 4427692..e42ba41 100644
--- a/README.md
+++ b/README.md
@@ -1,7 +1,78 @@
-[NOMAD Laboratory CoE](http://nomad-coe.eu) parser for [Elk](http://elk.sourceforge.net/)
+This is a NOMAD parser for [Elk](http://elk.sourceforge.net/). It will read Elk input and
+output files and provide all information in NOMAD's unified Metainfo based Archive format.
 
-The original repository lives at
-    https://gitlab.mpcdf.mpg.de/nomad-lab/parser-elk
-but you probably want to checkout
-    https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-lab-base
-to also get all dependencies.
+## 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 elk 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-elk parser-elk
+pip install -e parser-elk
+```
+
+Running the parser now, will use the parser's Python code from the clone project.
diff --git a/metadata.yml b/metadata.yml
new file mode 100644
index 0000000..0d7640f
--- /dev/null
+++ b/metadata.yml
@@ -0,0 +1,7 @@
+code-label: Elk
+code-label-style: Only E in capitals
+code-url: http://elk.sourceforge.net/
+parser-dir-name: dependencies/parsers/elk/
+parser-git-url: https://gitlab.mpcdf.mpg.de/nomad-lab/parser-elk
+parser-specific: ''
+table-of-files: ''
-- 
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