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I am trying to build QE 6.0 for a Linux cluster with Intel Xeon E5-2680 v2 processors using Intel MPI, and I see that I can configure QE for these CPUs with "configure-qe-snb.sh", but there is not a c…
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Work is happening in the [documentation branch](/aiidateam/aiida_core/tree/documentation)
- [ ] clean-up old docs
- [x] remove all documentation about SQLite and MySQL
- [x] clean up installation…
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**Originally by _Alexej Mazheika alex.mazheika@gmail.com_ on 2009-06-26 03:35:19 -0500**
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Hi
My name is Alex Mazheika. I use mpich2 for quantum chemical calculations
under Linux (I compiled…
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@yusukenomura , do you have a version of pw2wannier90 that writes the `.dmb` file?
I had the idea of using the D matrix to calculate symmetry protected topological invariants (e.g. mirror chern numbe…
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Integrate the latest QM/MM code as provided by Carlo Cavazzoni and get it ready for the QE 6.0 release.
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If I am having Wannier Hamiltonian without Wien2k interface
then how to use dmftproj to run LDA+DMFT in triqs.
I am giving the Wannier output below. Please help me how to use this in triqs to do dmft.…
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Usually when an update reaches the stable karma threshold, there will be a comment from the bodhi user stating that the update has reached this status and that it will be pushed to stable. For example…
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In the framework of an EU project (that pays @grhawk !) we have to release a beta of "i-PI 2.0" by the end of August so I wanted to discuss (particularly with @OndrejMarsalek ) how to do this properly…
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I'm working on a package that requires libblas.so, liblapack.so, and libatlas.so. It specifically recommends using OpenBLAS for BLAS/LAPACK. However, I would also need to depend on ATLAS to get libatl…
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With the MKL, there are _MT versions of BLAS and LAPACK environment variables but no corresponding _MT variable for FFT. Is there a good reason for this? It looks like it is required when building a …