This is the main repository of the NOMAD parser for CPMD.
Example
from cpmdparser import CPMDParser
import matplotlib.pyplot as mpl
# 1. Initialize a parser with a set of default units.
default_units = ["eV"]
parser = CPMDParser(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()Installation
The code is python 2 and python 3 compatible. First download and install the nomadcore package:
git clone https://gitlab.mpcdf.mpg.de/nomad-lab/python-common.git
cd python-common
pip install -r requirements.txt
pip install -e .Then download the metainfo definitions to the same folder where the 'python-common' repository was cloned:
git clone https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info.gitFinally download and install the parser:
git clone https://gitlab.mpcdf.mpg.de/nomad-lab/parser-cpmd.git
cd parser-cpmd
pip install -e .Notes
The parser is based on CPMD 4.1.