@Canageek @urusan oh hey, I'm all for longer, eventually we'll need centuries. But I've also seen the hair pulling it can take to revive archived source code from even a couple years back, and realizing we've got to start by getting to the point where even a decade is a reliable and expected thing.

@rafial @urusan Fair, though I'd say source code is pointless and what we need is more focus on good, easy access to the raw data.

If you can't reproduce what was done from what is in the paper, you haven't described what you've done well enough, and redoing it is better then just rerunning code as a bug might have been removed between software versions, you might notice something not seen in the original, etc.

@urusan @rafial That would be my favoured approach. Raw data plus a good set of standard statistical tools. More basic analysis = less care if the EXACT toolchain is lost.

If you can't redo the analysis in alternatives then it isn't good science in the first place.

@urusan @rafial No, they've kept updating the software since then so it can use the same input files and data files. I'm reprocessing the data using the newest version of the software using the same list of reflections that was measured using optical data from wayyyy back.

The code has been through two major rewrites in that time, so I don't know how much of the original Fortran is the same, but it doesn't matter? I'm doing the calculations on the same raw data as was measured in the 60s.

There is rarely a POINT to doing so rather then growing a new crystal but I know someone that has done it (he used Crystals rather then Shelx, but he could do that as the modern input file converter works on old data just fine)

@urusan @Canageek one other thing to keep in mind is that data formats are in some ways only relevant if there is code that consumes it. Even with a standard, at the end of the day a valid PDF document is by de-facto definition, one that can be rendered by extent software. Similar with ShelX scripts. To keep the data alive, one must also keep the code alive.

@rafial @urusan No, what you need is a good description of how the data was gathered. Analysis is just processing and modeling and can be redone whenever. As long as you know enough about the data.

There are *six* programs I can think of that can process hkl data and model it (shelx, crystals, GSAS-II, Jana, olex2) so it doesn't REALLY matter which you use or if any of them are around in ten years as long as there is *A* program that can do the same type or better modeling (reading the same input file is a really good idea as well as it makes thing easy)

If a solution is physically relevant any program should be able to do the same thing.

@rafial @urusan Standardized data formats are more important then software.

Simple, standardized analysis is better then fancy, complicated work.

@rafial @urusan @Canageek And this is why all software should be written in FORTRAN-77 or COBOL.

@mdhughes @rafial @urusan I mean, that is why Shelx first major version came out in 1965 and the most recent one in 2013 (last minor revision was 2018)

I mean, modern versions of Fortran aren't any harder to write them C, which is still one of the most used programming languages in the planet, I don't see why everyone makes fun of it.

@Canageek @rafial @urusan I'm kind of not making fun of Fortran, though the last time I saw any in production it was still F-77, because F-90 changed something they relied on and was too slow; I last worked on some F-77 for the same reason ~30 years ago.

I am indeed making fun of COBOL, but it'll outlive us by thousands of years as well.

Stable languages are good… but also fossilize practices that we've improved on slightly in the many decades since.

@mdhughes @rafial @urusan Isn't Fortran-90 like three versions old now? I know I used it in 2005 because you could talk to F77 with it and we had certified hydrodynamics code in Fortran 77 that was never going to be updated due to the expense of recertifying a new piece of code

@Canageek @rafial @urusan Yes, newer Fortrans are actually useful for multithreading (F-77 can only be parallel on matrix operations, IIRC). And yet I expect F-77 to be the one that lasts forever.

> SHELX is developed by George M. Sheldrick since the late 1960s. Important releases are SHELX76 and SHELX97. It is still developed but releases are usually after ten years of testing.

@clacke @mdhughes @urusan @rafial yeah, the big worry is that George Sheldrick is getting very, very old and there are wonders if anyone will take over maintaining and improving the software when he dies. luckily it's largest competitor does have two people working on it the original author and a younger professor so it has a clear succession path.

@urusan @clacke @mdhughes @rafial See, this is a lot of focus on getting the exact same results, which for science I think is a mistake.

You don't want the same results, you want the *best* results. If newer versions of the code use 128-bit floating point numbers instead of 64-bit, GREAT. Less rounding errors.

Its like, I can create this model in Shelx or Crystals. They don't implement things EXACTLY the same, but a good, physically relevant model should be able to be created in either. If I try and do the same thing in two sets of (reliable) software and it doesn't work in one, perhaps I'm trying to do something without physical meaning?

Like, it shouldn't matter if i use the exact same Fourier transform or do analysis in R, SAS, or Python. It should give the same results. Stop focusing on code preservation and focus on making analysis platform agnostic.

@urusan @clacke @mdhughes @rafial If you can only do your analysis on ONE specific piece of code one ONE platform how do you know your results aren't due to a bug?

Also it is going to be *helllll* for someone in 20 years. I know a grad student in physics who has to revisit some code his prof wrote when he was in grad school. On the upside it is apparently well documented. On the downside, the documentation is all in Polish as that is the profs first language and where he went to grad school, whereas the grad student only speaks English.

Now nuclear physics is a bit of an exception, but asdfljk that sounds like hell.

@clacke @mdhughes @urusan @rafial To be fair, you could also compare new code to the published results. That way you can tell they both produce the same results (or close enough) on the range it has been published on.

@clacke @Canageek @urusan @rafial And in a thousand years, will Polish still exist in any recognizable form? So now you've got two archaeology problems.

At least keep your language spec with the code so there's some Rosetta Stone.

@urusan @clacke @mdhughes @rafial Yeah, but aren't compilers for F77 and ANSI C still being made for everything under the sun?

Sheldrick has said the reason his code has been so easy to port to everything is that he only used a minimal subset of Fortran when he wrote it.

I'm interested in how things like Fortran and C and LaTeX have stayed so popular and usable after so long. I wanted to read the Nethack 1.0 guidebook and it came as a .tex file, so I just rand pdflatex on it and boom, usable PDF, something like 30 years after that with no fuss. And yet try opening ANY OTHER file format from the 90s.

@urusan @clacke @mdhughes @rafial Exactly. So science can piggy back off of them while waiting for high level work, but no one seems to as demonstrated by how many versions of Python I have installed.

@urusan @clacke @mdhughes @rafial That is fair, I'm from an area of science where you don't go into other people's work like that very often. We are far more likely to remake a compound and do all the measurements over again then we are to try and figure out what someone else did wrong.

If we find a difference between our results and the published ones the older ones probably had an impurity or something and it isn't really worth worrying about. Heck, sometimes you even get COLOUR differences when you make literature compounds, like white crystals vs red crystals.

@urusan @clacke @mdhughes @rafial (Or just use C or Fortran. They are the first languages ported to any platform ever made, and if you don't have any external dependencies they'll run on *anything* *forever*. That is how Shelx works, the writer calls it the zero dependency philosophy.

@clacke @mdhughes @urusan @rafial Right, but high level languages tend to change a lot over time *looks at Python where our lab computers have three or four versions installed, one each for Bruker, PyMol, GSAS-II, and the latest one for everything else.

@urusan @clacke @mdhughes @rafial I've been tempted to stop teaching myself Python and learn something more stable like Lua instead but everyone else is using python, but it gets more painful to use every year.

I used to just download an exe of Pymol and run an installer and now I need to use some garbage called pip and heaven help you if you use the wrong set of install instructions or run pip instead of pip3 or vis versa.

Then there is the crystallography software that hasn't updated its install instructions since 1999 and you have to manually add a bunch of stuff to the PATH, and manually tell it where your webbrowser, Pov-ray, Infranview and text editor executables are, but I'm confident it will still work next year.