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Pinned

  1. Density-functional toolkit

    Julia 300 60

  2. A Julian abstract interface for atomic structures.

    Julia 58 12

  3. adcc: Seamlessly connect your program to ADC

    Python 29 16

  4. A mathematical look on density-functional theory and DFTK

    Jupyter Notebook 29 6

  5. Notes for getting to know the Julia programming language in one day.

    Jupyter Notebook 33 4

  6. Material for the RWTH Julia workshop on 17th and 18th February 2022

    Jupyter Notebook 13 7

658 contributions in the last year

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Contribution activity

November 2022

Created 1 repository

Created a pull request in psi4/psi4 that received 13 comments

Implement interface with pyddx

Description This PR strives to implement an interface of psi4 to the ddX library, which implements solvation models (COSMO, PCM, linearised Poisson…

+1,301 −25 13 comments

Created an issue in JuliaMolSim/DFTK.jl that received 20 comments

LDOS mixing for non-monotonic smearings

There is an issue with the LDOS mixing for non-monotonic smearing functions, e.g. using DFTK a = 5.42352 # Bohr lattice = a / 2 * [[-1 1 1]; [ 1 -1 1

20 comments
Opened 4 other issues in 3 repositories

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