paulsaxe

@MolSSIBlacksburg, VA

Pinned Repositories

amo_grid_step
Grid generation for AMO scattering calculations
Language:Python00
cclib
Parsers and algorithms for computational chemistry logfiles
Language:Python00
dftbplus_step
A plug-in for DFTB+ in a SEAMM flowchart
Language:Python00
fhi_aims_step
A SEAMM plugin for running FHI-aims
Language:Python00
forcefield_step
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.
Language:Python00
indo-analysis
Analysis scripts for INDO output from MOPAC2016
Language:Python00
molssi-guidelines
MolSSI Guidelines, Checklists and Best Practices Documents
Language:Makefile00
molsystem
Molsystem provides a general class for handling molecular and periodic systems
Language:Python00
molsystem-feedstock
A conda-smithy repository for molsystem.
00
mopac
Molecular Orbital PACkage
Language:Fortran00

paulsaxe's Repositories

paulsaxe/seamm-ff-util-feedstock
A conda-smithy repository for seamm-ff-util.
paulsaxe/seamm-util-feedstock
A conda-smithy repository for seamm-util.
paulsaxe/seamm-dashboard-feedstock
A conda-smithy repository for seamm-dashboard.
paulsaxe/seamm-feedstock
A conda-smithy repository for seamm.
paulsaxe/pmw-feedstock
A conda-smithy repository for pmw.
paulsaxe/dftbplus_step
A plug-in for DFTB+ in a SEAMM flowchart
Language:Python
paulsaxe/seamm-installer-feedstock
A conda-smithy repository for seamm-installer.
paulsaxe/seamm-dashboard-client-feedstock
A conda-smithy repository for seamm-dashboard-client.
paulsaxe/seamm_dashboard
This is a web dashboard to be used with MolSSI's [Simulation Environment for Atomistic and Molecular Modeling](https://molssi-seamm.github.io) (SEAMM). This dashboard will allow users to view results of their calculations (jobs), keep track of their simulation procedures (flowcharts), and group their jobs into projects.
Language:HTML
paulsaxe/mopac_step
A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC.
Language:Python
paulsaxe/molsystem-feedstock
A conda-smithy repository for molsystem.
paulsaxe/molsystem
Molsystem provides a general class for handling molecular and periodic systems
Language:Python
paulsaxe/seamm_datastore
Database models for the seamm data store
Language:Python
paulsaxe/seamm_jobserver
The JobServer for the SEAMM environment.
Language:Python
paulsaxe/fhi_aims_step
A SEAMM plugin for running FHI-aims
paulsaxe/forcefield_step
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.
Language:Python
paulsaxe/paulsaxe
Profile
paulsaxe/indo-analysis
Analysis scripts for INDO output from MOPAC2016
paulsaxe/cclib
Parsers and algorithms for computational chemistry logfiles
paulsaxe/amo_grid_step
Grid generation for AMO scattering calculations
Language:Python
paulsaxe/mopac
Molecular Orbital PACkage
Language:Fortran
paulsaxe/seamm-widgets-feedstock
A conda-smithy repository for seamm-widgets.
paulsaxe/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
Language:Python
paulsaxe/seamm-datastore-feedstock
A conda-smithy repository for seamm-datastore.
paulsaxe/read_structure_step
A SEAMM plug-in to read and write common formats in computational chemistry
Language:Python
paulsaxe/seamm_util
Utility classes and functions that support other MolSSI tools
Language:Python
paulsaxe/molssi-guidelines
MolSSI Guidelines, Checklists and Best Practices Documents
Language:Makefile
paulsaxe/PyXtal
A code to generate atomic structure with symmetry
paulsaxe/pyvalem
A Python package for managing simple chemical species and states
paulsaxe/reference_handler