mineralscloud / abinitiosoftwarebase.jl

Provides a common API that shared by some ab initio software

AbInitioSoftwareBase

Documentation	Build Status	Others

The code is hosted on GitHub, with some continuous integration services to test its validity.

This repository is created and maintained by @singularitti. You are very welcome to contribute.

Installation

The package can be installed with the Julia package manager. From the Julia REPL, type ] to enter the Pkg REPL mode and run:

pkg> add AbInitioSoftwareBase

Or, equivalently, via the Pkg API:

julia> import Pkg; Pkg.add("AbInitioSoftwareBase")

Documentation

• STABLE — documentation of the most recently tagged version.
• DEV — documentation of the in-development version.

Project status

The package is tested against, and being developed for, Julia 1.6 and above on Linux, macOS, and Windows.

Questions and contributions

You are welcome to post usage questions on our discussion page.

Contributions are very welcome, as are feature requests and suggestions. Please open an issue if you encounter any problems. The Contributing page has guidelines that should be followed when opening pull requests and contributing code.

abinitiosoftwarebase.jl's Issues

Add back `Setter`s

In this commit I removed all Setters because they are hard to join together. But now if I make them all structs, and the parameters I want to set as fields, they I can make them functors & take template as the sole argument of that functor. Then I can join them because they are only 1 argument functions. You cannot join multiple multi-arg functions.

Register v0.2.1

@JuliaRegistrator register

Register v0.8.0

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Register version v0.6.2

@JuliaRegistrator register branch=yaml

Register version v0.8.1

@JuliaRegistrator register

TagBot trigger issue

This issue is used to trigger TagBot; feel free to unsubscribe.

If you haven't already, you should update your TagBot.yml to include issue comment triggers.
Please see this post on Discourse for instructions and more details.

If you'd like for me to do this for you, comment TagBot fix on this issue.
I'll open a PR within a few hours, please be patient!

Register v0.3.0

@JuliaRegistrator register

Register version v0.6.1

@JuliaRegistrator register branch=getpotentials

Register v0.2.0

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Make `readoutput` more extensible?

In the last commit I move readoutput from Express.EosFitting to here, with some change of arguments. That is, move the calc into the inner layer of the closures, and thus the outer layer which takes the actual file, etc., can be extended. This is already a generalization. But can more be done?

Maybe I can just change the default parser from nothing to identity so that I don't have the check against isnothing and I can put parser as the first argument so we can make use of a do block, just like open. What about it?