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Is there any chance to tweak this asset to work with Standard ASE template ?
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初めまして。第一原理計算とプログラミングは完全に初心者で、コロナ騒動をきっかけにMateriAppsLiveを始めた者です。
早速MateriAppsLiveとVirtual Boxをインストールし、ASEで計算を走らせようとしたのですが、以下のエラーが出てしまいました。
ModuleNotFoundError Traceback (mo…
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With the latest version of ASE (3.21.1) I get the following error when loading a standard CIF:
```
File "/Users/danieleongari/opt/anaconda3/lib/python3.8/site-packages/ase/io/cif.py", line 499, in…
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Hello,
Thank you for developing this nice tool.
I'm interested in analyzing allele-specific expression (ASE) in my single-cell RNA-sequencing (scRNA-seq) data. This data comes from offspring tissues…
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dpdata conversion tool is broken. Write a tool to convert ase data to deepmd format. Follow Mark work for cp2k
https://github.com/ExaMat/cp2k_to_deepmd/blob/648d6d474d22c6564f146b5b9e4b4e9cd12dcead/…
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**Storage Explorer Version**: 1.14.2
**Build Number**: 20200715.2
**Platform/OS**: macOS
**Architecture**: x64
## Bug Description ##
When signing into Azure, I get asked many times to re ent…
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Instead of vasp_setup.py, modify code to use in-built ase calculators.
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Hello. I am looking to generate CBED simulations where I create a synthetic atom which atomic potential is the weighted average of two different atoms. I have look at both ASE and abTEM documentation …
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**Is your feature request related to a problem? Please describe.**
It is a common problem we run across internally that we wish to train models on partial datasets which are kept in separate files as…
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Generates broken .ase files when multiple materials are in list. One needs to fix this by substituing '*NUMSUBMTLS 0 ' with closing '}'.
```
*MATERIAL_LIST {
*MATERIAL_COUNT 1…