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1. md2d md2d Public

   MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics

   Python 22 5

2. VASP_MD_XDAT VASP_MD_XDAT Public

   This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz output.

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3. ElasT ElasT Public

   ElasT: A toolkit for thermoelastic calculations

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4. blockingmethod blockingmethod Public

   This Fortran code calculates statistical uncertainty by using the blocking method. Ref: H. Flyvbjerg, J. Chem. Phys. 91, 461 (1989)

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5. hello-world hello-world Public

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6. build-instructions build-instructions Public

   Forked from hpc-uk/build-instructions

   Contains build scripts and instructions for software on a variety of UK HPC resources

   Shell