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Hi Bonan Zhu,
First of all Happy New and stay blessed. I am a PhD student and using CASTEP interface in Materials Studio for my research. I want to study the projected band struc…
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[aiida-pseudos](https://github.com/aiidateam/aiida-pseudo) provides an interface for downloading and managing pseudopotentials.
CASTEP supports UPF format, and the `UpfFamily` should be supporte…
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This is an Issue to track the feature development of structure I/O compatibility with CP2K and Quantum Espresso.
If possible, this package should work with `cp2k`, `CASTEP`, `FHI-aims` and Quantum …
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As agreed, MDANSE should be detached from ScientificPython and MMTK sooner or later (see protos branch for a putative repacement candidate). To do so, we should rely on netcdf4 library instead of Scie…
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Galaxy doesn't currently support the molecule file types typically used in pymuon-suite. These should be added:
Each new datatype should include a sniffer – we can use [ase.io](https://wiki.fysik.d…
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Note
Element - Channels that OptaDOS shows - Electronic Config
Xe [Kr] 4d^10 5s^2 5p^6
**Mo** - s p d - [Kr] 4d^5 5s^1 pdos_mwab%norbitals=26
**Ba** - s p d - [Xe] 6s^2 pdos_mwab%norbitals=20
…
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I've been using SchNetPack for a while now and I've continued to struggle to get force predictions to perform well. The forces are consistently underestimated. I've recently tried training *only* on f…
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**Submitting author:** @ireaml (Irea Mosquera-Lois)
**Repository:** https://github.com/SMTG-UCL/ShakeNBreak
**Branch with paper.md** (empty if default branch):
**Version:** v1.0.0
**Editor:** @rkurch…
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Created a new virtual environment and cloned the branch with particle_mass in it. Then tried to install following the requirements.txt:
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pip install -r requirements.txt
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MMTK is a python2-only module, and so it cannot be used as-is when MDANSE is rewritten in python 3. One way to handle this is to replace it with another module whose development is not ceased and work…