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This is a discussion thread in order to summarize activities related to supporting the OPTIMADE API, which is a generic API allowing the exchange of data between different, potentially disparate mater…
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Hello: Thanks for developing this interesting tool. While I was trying to re-classify the TE library of an insect species, I observe certain level of discrepancy between curated/denovo classification …
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### Motivation
The current version of the workflow uses CP2K to calculate the vibrational modes and FTIR and Raman spectra of a material. Unfortunately, it does not allow this calculation to be res…
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This module would be the last one and would discuss how to use SQL with your own data. It could
- Emphasize that SQLite is fine for their own work
- Give an overview of what they would do, i.e. import…
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- [x] Determine and get familiar with a type of database (MongoDB/SQL/etc)
- [Article](https://www.marcobehler.com/guides/java-databases) that explains API's for using databases
- Found code examp…
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![image](https://user-images.githubusercontent.com/4609956/72873926-3019bf00-3cf1-11ea-8894-944e2186ddf7.png)
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We should consider supporting the NOMAD databases JSON format. There are several advantages to this format, mostly its native interoperability with the NOMAD database and the large number of parsers a…
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- https://github.com/kjappelbaum/awesome-chemistry-datasets
- https://github.com/tilde-lab/awesome-materials-informatics
Instructions at https://github.com/sindresorhus/awesome
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The `/references` endpoint is missing.
Since references cannot be saved as a base Node in AiiDA databases, I suggest this endpoint utilizes a `mongomock` database, where the data is put into a JSON…
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As I understand, specfem3d provides three 1 D models (1d-prem, 1d-socal, and 1d-cascadia). I was wondering how to change the 1 D velocity model. I already prepared a file with Vp, Vs, density, and dep…