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This PR is for the conversion of Inelastic scripts to be python 3 compatible as part of issue #18550
Scripts covered are:
```
scripts/Inelastic/vesuvio/base.py
scripts/Inelastic/vesuvio/profiles.p…
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Hey,
since I could not find any other contact I'll try like this:
I've been using your pwtools a lot for reading the dcd files produced by CP2K. Since it seems you're one of the few to have know…
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I've found Optim.jl very useful in my work (it's possibly not the most mature or efficient optimization library in existence, but it's been flexible enough to allow me to modify it easily), and want t…
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We need a way to grab the energy values from the .castep file so that we can use them as inputs for other programs.
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As well as #167 numerical issues, today's Tier2 call confirmed multiple sites having problems with the Intel 2017 compiler and MPI. (CASTEP problems and bugs in MPI collective I/O write function, Fort…
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IN:02692251
There is a bug in 17.2.
Also requests higher level of optimisation as is currently compiled with 'intermediate' - change in Makefile.
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Consider the script
```julia
using JuLIP
import ASE
at0 = ASE.read("in1.xyz")
at1 = Atoms(at0)
set_constraint!(at0, FixedCell(at0))
set_constraint!(at1, FixedCell(at1))
sw = Stillinger…
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This should use the method used by aClimax ("a-CLIMAX: a new INS analysis tool", Champion et al) for INS.
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In `Units.f95` (and `quippy.units.GPA`), the gigapascal conversion unit is defined as the inverse of what it should be - e.g. to convert _from_ quip units (eV Å^-3) _to_ GPa, you would expect to do
`…
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This issue was originally [TRAC 11237](http://trac.mantidproject.org/mantid/ticket/11237)
Integration of DFT
- CASTEP
- Gaussian
- "Quantum"
Speak to James Lord for more details
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Keywords: SSC…