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Issue:
Any plans to provide conda packages for MacOSX?
I remember I had to tune the recipe of the abiconda channel to build portable binaries for Mac.
In particular I had to use:
```sh
# co…
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Hi,
I might be (likely am!) missing something very obvious, but how do I specify a single GPU on which to run `train_vae`, is there a flag for this? I see that it can be done by setting an environm…
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Not sure if this is a duplicate issue but it would be nice to have the ability to specify variants for external packages and have them used. An example:
We want to link with cray-petsc and there ar…
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Hi,
I am trying to run the drgnai train, but failure with some errors. I am not sure if there is something wrong with my input file. I use particles.star from relion-particles-extraction. The file …
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To determine the occupation of electronic states during the SCF cycle, DFT codes often use a smearing. Currently in our implementation each code select the preferred smearing in the spirit of using "t…
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Hello,
We are compiling abinit with GPU support using Here is a list of the compilers and libraries we are using.
mfricke@hopper:~/abinit/src [master ?]$ module list
Currently Loaded Modules…
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**Describe the bug**
This is not a bug report, but a request for a small improvement in user experience.
**To Reproduce**
Run `cryodrgn train_vae` or any other reconstruction (`abinit_het`, etc.)…
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#### Description
The codes [https://github.com/dask/dask-ml/blob/master/dask_ml/decomposition/pca.py](url) and https://github.com/dask/dask-ml/blob/master/dask_ml/decomposition/truncated_svd.py suppo…
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Add nix packages [here](https://github.com/NixOS/nixpkgs/tree/nixos-unstable/pkgs/applications/science/chemistry)
Most of these packages have conda
- [ ] jarvis-tools
- [ ] alignn
- [ ] quantu…
knc6 updated
7 months ago
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`ElasticMaker` shouldn't use submaker as default factory otherwise `chgnet` will be required to be installed as dependency
https://github.com/materialsproject/atomate2/blob/313f8098d58e3afcebd89…