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Hello,
I took this kimpy example, https://openkim.org/doc/usage/using-models/#Python
and git this error with fresh pip installed kimpy:
~~~
python3 kimpy_example.py
Traceback (most recent…
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Jacopo Fregoni, Francisco J. García-Vidal, Johannes Feist
> Polaritonic chemistry exploits strong light-matter coupling between molecules and confined electromagnetic field modes to enable new chem…
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Hello,
in https://github.com/miroi/open-collection/tree/master/theoretical_chemistry/software/mopac/runs/methylchloride I am getting error with your script"
~~~
milias@lxir127.gsi.de:/data.loc…
miroi updated
4 months ago
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It seems to be a very very useful code for those studying theoretical chemistry.
Unfortunately, the codes in test cannot work.
Looking forward to updates
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Dear Dr. Ragnar Bjornsson:
I am a PhD student in Theoretical Chemistry, and I would like to follow your program to provide an interface to OpenMM for our group's own QM program, but I don't want to w…
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Hi thank you for the book, which is quite helpful and I enjoy reading it! I wonder whether there exists a Napkin-like book for physics in the world?
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Mathematics
Computer Science Mechanics
Mechanics
Mechanics of deformable solid materials
Dynamics and durability of machinery, devices and systems
Chemistry
Analytical chemistry
Inorganic…
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Hello !
setup is not showing the default python interpreter on the server - here is the example from DIRAC:
~~~
milias@194.160.44.72:~/work/software/theoretical_chemistry/dirac/dirac/../setup --h…
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Hello, for the demonstration code from https://openkim.org/doc/usage/using-models/#ASE :
~~~
#!/usr/bin/env python3
# Cohesive energy calculation for fcc aluminum with query to openkim.org for lat…
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Hi Rado,
any help why tests are crashing ?
~~~
milias@labs.fpv.umb.sk:~/work/software/theoretical_chemistry/autocmake/.py.test -vv test/test.py
==================================================…
miroi updated
2 years ago