Prepare readme for the 1.0.0 release.

README.md

@@ -3,10 +3,10 @@
 [![PyPI version](https://badge.fury.io/py/aiida-cp2k.svg)](https://badge.fury.io/py/aiida-cp2k)
 
 # AiiDA CP2K
-**The CP2K plugin for the AiiDA workflow and provenance engine.**
+[AiiDA](http://www.aiida.net/) plugin for [CP2K](https://www.cp2k.org/).
 
-
-![logo](./aiida-cp2k_logo.png)
+# Documentation
+The full documenation for this package can be found on [Read the Docs](https://aiida-cp2k.readthedocs.io/en/latest/)
 
 # Installation
 
@@ -15,88 +15,36 @@ If you use `pip`, you can install it as:
 pip install aiida-cp2k
 ```
 
-
-# Features
-Following the philosophy to _''enable without getting in the way''_, this plugin provides access to all of CP2K's capabilities through a small set of well-tested features:
-
-- A full [CP2K input](https://manual.cp2k.org) has to be provided as a nested Python dictionary ([example](./test/test_dft.py)):
-```
-params = {'FORCE_EVAL': {'METHOD': 'Quickstep', 'DFT': { ... }}}
-calc.use_parameters(ParameterData(dict=params))
-```
-
-- Section parameters are stored as key `_` in the dictionary:
-```
-xc_section = {'XC_FUNCTIONAL': {'_': 'LDA'}}
-```
-
-- Repeated sections are stored as a list:
-```
-kind_section = [{'_': 'H', 'BASIS_SET': 'DZVP-MOLOPT-GTH', 'POTENTIAL': 'GTH-LDA'},
-                {'_': 'O', 'BASIS_SET': 'DZVP-MOLOPT-GTH', 'POTENTIAL': 'GTH-LDA'}]
-```
-
-- Most data files (basis sets, pseudo potentials, VdW, etc.) are auto-discovered from CP2K's [data directory](https://github.com/cp2k/cp2k/tree/master/cp2k/data).
-```
-dft_section = {'BASIS_SET_FILE_NAME': 'BASIS_MOLOPT', ...}
-```
-
-- Additional data files can be added as AiiDA SinglefileData ([example](test/test_mm.py)):
-```
-water_pot = SinglefileData(file="/tmp/water.pot")
-calc.use_file(water_pot, linkname="water_pot")
-```
-
-- The start geometry can be provided as AiiDA StructureData ([example](./test/test_dft.py)):
+If you want to install the plugin in an editable mode, run:
 ```
-atoms = ase.build.molecule('H2O', vacuum=2.0)
-calc.use_structure(StructureData(ase=atoms))
+git clone https://github.com/aiidateam/aiida-cp2k
+cd aiida-cp2k
+pip install -e .  # Also installs aiida, if missing (but not postgres/rabbitmq).
 ```
 
-- Alternatively the start geometry can be contained in the CP2K input ([example](./test/test_no_struct.py)):
-```
-coord_section = {' ': ['H    2.0   2.0   2.737166',
-                       'H    2.0   2.0   2.000000']},
-```
+# Examples
+See `examples` folder for complete examples of setting up a calculation or a work chain.
 
-- For restarting a calculation a parent folder can be attached  ([example](./test/test_restart.py)):
-```
-calc2.use_parent_folder(calc1.out.remote_folder)
+## Simple calculation
+```shell
+cd examples/single_calculations
+verdi run example_dft.py <code_label>         # Submit example calculation.
+verdi process list -a -p1                     # Check status of calculation.
 ```
 
-- By default only the output and restart file (if present) are retrieved. Additional files are retrieved upon request ([example](test/test_mm.py)):
-```
-settings = {'additional_retrieve_list': ["*.cube"]}
-calc.use_settings(ParameterData(dict=settings))
+## Work chain
+```shell
+cd examples/workchains
+verdi run example_base.py  <code_label>       # Submit test calculation.
+verdi process list -a -p1                     # Check status of the work chain.
 ```
 
-- The final geometry is extracted from the restart file (if present) and stored in AiiDA ([example](./test/test_geopt.py)):
-```
-print(calc.out.output_structure)
-```
+# License
+MIT
 
-- From the CP2K output only the #warnings and final energy are parsed ([example](./test/test_mm.py)):
-```
-print(calc.res.nwarnings, calc.res.energy, calc.res.energy_units)
-```
 
-- The calculation is considered failed if #warnings can not be found ([example](./test/test_failure.py)).
-
-- The conversion of geometries between AiiDA and CP2K has a precision of at least 1e-10 Ångström ([example](./test/test_precision.py)).
-
-- The Python code complies with the [Flake8](http://flake8.pycqa.org) coding conventions.
-
-
-# Testing
-
-Every commit and pull request is automatically tested by [TravisCI](https://travis-ci.org/cp2k/aiida-cp2k/).
-
-To run the tests locally install [Docker](https://docs.docker.com/engine/installation/) and execute the following commands:
-```
-git clone https://github.com/cp2k/aiida-cp2k
-docker build -t aiida_cp2k_test aiida-cp2k
-docker run -it --init aiida_cp2k_test
-```
+# Contact
+yakutovicha@gmail.com
 
 
 ## Acknowledgements