CritCatWorks is a workflow manager for DFT simulations on nanocluster databases built on Fireworks. The documentation along with tutorials is available at https://singroup.github.io/critcatworks/
# This example will only run if you have a connection to a mongodb database
# containing a nanocluster simulation (Execute nanocluster workflow to get
# one). username, password, extdb_ids along with template_path and
# worker_target_path need to be provided
from fireworks import LaunchPad, Workflow
import pathlib
import os, sys
import getpass
from critcatworks.database import mylaunchpad
from critcatworks.workflows.coverage import get_coverage_workflow
USERNAME = "myusername"
PASSWORD = getpass.getpass()
# set up the LaunchPad and reset it
launchpad = mylaunchpad.create_launchpad(USERNAME, PASSWORD)
# simple coverage workflow
wf = get_coverage_workflow(username = USERNAME,
password = PASSWORD,
template_path = str(pathlib.Path("./templates/triton_gopt.inp").resolve()),
worker_target_path = "/path/to/my/calculation/directory/",
extdb_ids = [245,], # unique identifier of your nanocluster structure in your mongodb database
reference_energy = -1.16195386047558 * 0.5, # half h2 total energy as reference
adsorbate_name = "H",
max_iterations = 4, # coverage workflow iterations
adsite_types = ["top", "hollow", ], # initial population of the adsorption sites on the nanocluster
n_max_restarts = 1, # one DFT restart upon failure
skip_dft = False,
bond_length = 1.5, # converges when no adsorbates are as close as the specified bond length
n_remaining = 80, # initial reduction of adsorbates to this number
extdb_connect = {"db_name": "ncdb"}, # default database is testdb. use this for production runs
)
# store workflow on launchpad
launchpad.add_wf(wf)critcatworks
-
virtual environment recommended virtualenv --python=python3 critcatenv source critcatenv/bin/activate
-
Download this repository
git clone [email protected]:SINGROUP/dscribe.git-
Go inside this repository cd critcatworks
-
slightly modified NOMAD CP2K parser Installation
This step will become obsolete once the cp2k parser is available through pip
pip install numpy cython
cd nomad_parser/python-common
pip install -r requirements.txt
pip install -e .
cd ../parser-cp2k
pip install -e .- critcatworks installation
cd ../../
python3 setup.py install--
steps 3 and 4 are automatically executed by
./easily_install_all.sh