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### Goal
We want to integrate pyxtp as a calculator for the well known library Atomistic Simulation Environment: https://wiki.fysik.dtu.dk/ase/ The goal would be to have the calculator merged into AS…
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Hi,
Can anyone tell me how ```config_type=``` are added into .xyz files ? If I have an xyz file that has 4000 or so configurations,
and they are not grouped sequentially, must I edit each configura…
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Any help about this
note: This error originates from a subprocess, and is likely not a problem with pip.
ERROR: Failed building wheel for numpy
Failed to build numpy
ERROR: Could not build whe…
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Hi!
I am trying to run annotation of calc_ase output. The command I am using for this:
`annotate_ase -f sample.vcf.gz -i calc_ASE/sample.tsv -b gencode.bed -o annot_ase.tsv`
The run fails during a …
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Hello:
We are preparing a manuscript and want to use the same method to show the correlation between log2aFC and ASE-based estimate (similar to figure 5 b/c in Genome Research paper). We currently …
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How do you see `abcd` as being positioned relative to `ase.db`, which can also use PostgreSQL internally? See https://wiki.fysik.dtu.dk/ase/ase/db/db.html. This already has quite advanced command line…
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@kevin-w-du
realistic network simulations require a realistic topology, so most simulators allow to read it from file.
There are various formats output by different topology generators i.e. :
- BR…
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I tried looking at the ASE spec to get a sense if this would be easy but all the block and byte stuff seems super spooky. Anywho, would love to be able to export my huge Sketch color library out into …
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Hello,
I'm trying to use MetalDock with ORCA as the QM engine. However, I ran into "SINGLE POINT NOT CONVERGED - DELETE geom.out" soon after executing the .ini file (also happened with the example_…
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Hello.
After downloading the dataset from the website https://figshare.com/articles/dataset/MPF_2021_2_8/19470599 and merging the two .p files, you are on the right track to prepare the data for mode…