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jameschums Goto Github PK

followers: 1.0 following: 0.0 repos: 4.0 gists: 0.0

Name: James Robinson

Type: User

Bio: PhD in Theoretical Chemistry. Worked as cGMP Process Chemist, Molecular Modeller, Computational Chemist, Material Scientist, Bioinformatician & Data Scientist.

Twitter: drjameschums

Location: Hamburg,Deutschland.

James Robinson's Projects

ddpcm icon ddpcm

A fast domain decomposition based implementation of the COSMO solvation model

james_database icon james_database

AWK, bash scripts and some C to create database for Linux Server

smash2.3win11 icon smash2.3win11

visual studio 2022 and intel OneAPI using smash2.30develop -does not compile, but sorts of works with Equation.com gfortran/mpi things in windows, lapack installation is a fiddly

smash_pcm_1.0 icon smash_pcm_1.0

forked from CMSI SMASH dev 2.30, using this repo to try and incorporate ddpcm, nothing is working, this is just holding the code for me whilst i work on it. I do NOT own any of this code, its very good fortran mind you. However, 2 electron integrals are complex and this will take ages.

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