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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…
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It's incredibly frustrating as a new user of a potential to try to figure out what XML format will initialize it properly. For instance, with a FilePot, it currently seems impossible to specify a set …
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This issue was originally [TRAC 11247](http://trac.mantidproject.org/mantid/ticket/11247)
Improved connection to McStas. McVine
To allow Simulations to be started from Mantid, result imported, resol…
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A cheat sheet is available at http://python-future.org/compatible_idioms.html that details the differences between Python 2 & 3 code. Most of our incompatibilities fall in to one of three categories:
…
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## System
* Pymatgen version: 4.3.16-py27_0
* Python version: Python 2.7.13 |Anaconda custom (64-bit)| (default, Dec 20 2016, 23:09:15)
IPython 5.1.0
* OS version: CentOS Linux release …
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Original Reporter: Samuel Jackson
Request from Sanghamitra. She has a perl script that reads .phonon and .castep files and calculates the density of states, ir and raman intensities and does some plo…