Felipe S. S. Schneider

Let's follow the Julia implementation as it is simple and effective: - [ ] [`mark`](https://docs.julialang.org/en/v1/base/io-network/#Base.mark) - [ ] [`unmark`](https://docs.julialang.org/en/v1/base/io-network/#Base.unmark) - [ ] [`reset`](https://docs.julialang.org/en/v1/base/io-network/#Base.reset) - [ ] [`isMarked`](https://docs.julialang.org/en/v1/base/io-network/#Base.ismarked) [Idea came from...

That shows up when things get nested, e.g., when we start getting things like `seq[seq[char]]`, which should be `seq[string]`, since `seq[char]` is close enough to `string`, but `seq[seq[char]]` is *not*...

Implement tricky combinators from Text.Parsec.Combinator

1

Or find alternatives: - [x] `anyToken` - [x] `eof` - [x] `notFollowedBy` - [ ] `manyTill` - [ ] `lookAhead` [Code can be found here](https://hackage.haskell.org/package/parsec-3.1.14.0/docs/src/Text.Parsec.Combinator.html). EDIT: ensure they are tested...

Feature request: parse doublet, triplet, etc. as numbers with compromise-numbers

5

This could be very useful in a lot of contexts, especially in science texts.

Specialized matrix types

2

Is there a way to implement custom matrix types, such that algorithms could use its structure efficiently? Say, having a diagonal matrix storing only its diagonal and specializing matrix-vector multiplication...

Loading XYZ coordinate file

6

Is there a way to load a file (or the contents of it) in [XYZ format](https://en.wikipedia.org/wiki/XYZ_file_format)?

Issue with image quality

2

I am having a small issue with the quality of the image produced by `Kekule.ChemWidget.Viewer3D`. Namely, the image seems a bit pixelated (see below).  It is likely due to...

Measuring bond lengths and angles

2

Hi @partridgejiang! Is there a way to show bond lengths and/or angles by selecting atoms?

Unexpectedly encountered end of logfile for simple optimization and frequencies of the hydrogen molecule

2

Hi, The following input, ```bash ➜ h2 git:(master) ✗ cat opt+freq.inp ! revPBE D4 gCP(DFT/TZ) def2-TZVP Opt Freq TightOpt TightSCF Grid4 FinalGrid5 LargePrint *xyz 0 1 H 0 0 0...