Marcello Sega

icon indicating a website link http://marcello-sega.github.io/ icon indicating an email [email protected]

icon company University College London icon location London, United Kingdom icon location Associate Professor in Molecular Thermodynamics at UCL. I study simple and complex fluid interfaces

Results 22 issues of Marcello Sega

Broken tempfactor for simple cut-off clustering scheme

Gas phase atoms's tempfactor is not set correctly (0.5) for vapour phase when using the simple cutoff method.

ALL: allow to change number of threads in kdtree

1 comment

Please make sure that your pull request satisfies the following requirements: - in environments with limited resources (e.g. a job in a cluster queue) the default option of kdtree to...

Create python-package-conda.yml

test conda package

Gitim fix

filtering surface-atoms clusters

Update sanity_check.py

2 comment

fixes a double call to guess radii, which creates trouble

ALL: allow to change number of threads used for kdtree

1 comment

multiple kdtree threads might create issues on clusters

If resources are limited, the default option to run kdtree with multiple threads might have the code terminated.

scipy.spatial.Delaunay segfaults on some OSX

pytim.GITIM() might crash because of a segfault in scipy.spatial.Delaunay() on some platforms. This is likely related to https://github.com/scipy/scipy/issues/9751 and/or https://github.com/scipy/scipy/issues/9858 As a quick workaround, install `pytetgen`, which is used preferentially...

missing conda CI support

we should test conda on travis, using something along the lines of https://github.com/Anaconda-Platform/anaconda-project/blob/master/.travis.yml