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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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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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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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## 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…
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Current issues with our run_suffix scheme:
1. Should we replace =mm= and =qm= with =fast= and =slow=?
2. What else (if anything) will have to be changed to be consistent?
other `metapotentials' sh…
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I parse some cif files use the method "CifParser",
while all the spacegroup names started with "I" are all parsed into "P", why?
for example, the icsd_044367.cif Li has the spacegroup_name "Im-3m", I…
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Issue:
convertoldmagres.py gives no atomic positions when given old castep .magres file with ion labels.
How to replicate:
Give convertoldmagres.py a .magres file where some atoms have labels.
Fix…
tfgg updated
11 years ago
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This is a report of an issue I reported with GotoBLAS some time ago - but unfortunately just after Kasishige left.
GotoBLAS gave wrong results (result arrays filled with zeroes) for a ztrmm call spec…