janash

Software Scientist at The Molecular Sciences Software Institute

@MolSSI

Pinned Repositories

descriptor-libraries-framework
A docker application for molecular libraries
Language:JavaScript4 4 23
acs-2023-notebooks
Language:Jupyter Notebook5 2 04
amber-dna-tutorial
An updated version of the deprecated DNA solvation tutorial
Language:HTML3 2 00
cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Language:Python2 3 00
dpdPolymerBuilder
Python script which builds polymer chain systems for dpd simulation. Write LAMMPS data file
Language:Python21
iqb-2024
Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking
Language:Jupyter Notebook44 4 130
mdi-ani-driver
Language:Python2 2 01
pymolstar
A jupyter widget for the molstar viewer
Language:JavaScript9 3 10
python-package-best-practices
Hands-on workshop showing good software development practices to create a Python package.
Language:Python37 5 1035
ELECTRIC
ELECTRIC: Electric fields Leveraged from multipole Expansion Calculations in Tinker Rapid Interface Code.
Language:Arc7 4 64

janash's Repositories

janash/iqb-2024
Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking
Language:Jupyter Notebook44 4 130
janash/cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Language:Python2 3 00
janash/mdi-ani-driver
Language:Python2 2 01
janash/best-practices-2024
Language:Python1 1 0
janash/demo-book
Language:TeX1 1 0
janash/F24-biopchem
Centralizes materials & codespaces for the F24 offering of Biophysical Chemistry (CHE 303/L), taught by Dr. Dom Sirianni at Daemen University.
1
janash/kraken
A docker application for molecular libraries
Language:PLpgSQL1 1 0
janash/kraken-config
1 2 0
janash/mdi-docs
New Sphinx-based docs for MDI
Language:Python1 2 0
janash/MDI_AIMD_Driver
Example Ab Initio Molecular Dynamics (AIMD) Driver for MDI
Language:HTML1 1 0
janash/MDI_AIMD_user_tutorial
Language:Dockerfile1 2 0
janash/MDI_Driver_Cookiecutter
Cookiecutter for creating MDI Drivers
Language:Python1 1 0
janash/MDI_lammps
Language:C++1 1 0
janash/MDI_Library
A library that enables code interoperability via the MolSSI Driver Interface.
Language:C1 1 0
janash/MDI_Mechanic
Language:Python1 1 0
janash/mdtraj
An open library for the analysis of molecular dynamics trajectories
Language:Python1 0 0
janash/mdtraj-netcdf
Language:Jupyter Notebook1 1 0
janash/molecool
A reference repository for the MolSSI Best Practices Workshop.
Language:Python1 0 0
janash/molssi-hub
MolSSI Container Hub for Computational Molecular Science
Language:Python1 0 0
janash/psi4-anaconda-space
Language:Dockerfile1 1 01
janash/python-package-best-practices
https://molssi-education.github.io/python-package-best-practices/
Language:Python1 2 01
janash/python-scripting-biochemistry
Language:Jupyter Notebook1 2 0
janash/QCFractal
A distributed compute and database platform for quantum chemistry.
Language:Python1 1 0
janash/seamm_dashboard
Language:HTML1 2 0
janash/autodoc_pydantic
Seamlessly integrate pydantic models in your Sphinx documentation.
janash/canvas-lms
The open LMS by Instructure, Inc.
janash/database-tutorial
Language:Jupyter Notebook
janash/database-tutorial-pt2
Language:Python
janash/git-lesson-2024
The first lesson for Chem 280.
1 0
janash/msf_2024
Language:Python1 01