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I downloaded the latest version of Avogadro2 (1.91.0), but it appears I can't open a .cif file in this software. Is there a way around this? In an earlier version of Avogadro, I remember being able to open a .cif file.

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    $\begingroup$ The older version of Avogadro(v1.2) is still available here: avogadro.cc. You can try that and see if that can open cif files. As far as I can tell, Avogadro2 is still under development. $\endgroup$
    – S R Maiti
    Mar 21, 2021 at 15:10
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    $\begingroup$ @ShoubhikRMaiti Thanks, I didn't realize it was still under development. As my other questions on here indicate, I've been trying to order a supercell of a molecular crystal, but without success. I was hoping Avogadro 2 might help. I guess not. :( $\endgroup$
    – user2026
    Mar 21, 2021 at 15:30
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    $\begingroup$ The first version of Avogadro also has a lot of features for building crystals by the way. You should give it a try, if you already haven't. I have not used the crystal features extensively, but it can perceive and impose space groups, deal with fractional coordinates, and it comes bundled with Yaehmop, which can supposedly do extended huckel calculations on crystals. $\endgroup$
    – S R Maiti
    Mar 21, 2021 at 15:53
  • $\begingroup$ AFAIK, 1.93 is the latest version of Avogadro2 and it opens CIF files just fine. Version 1.2 has a buggy version of Open Babel (pre v3) that will break molecules into their "wrapped" crystallographic positions. I'd suggest posting on the Avogadro discussion site with more details (e.g., OS, etc.) $\endgroup$
    – Geoff Hutchison
    Mar 22, 2021 at 16:41
  • $\begingroup$ @GeoffHutchison Thanks. Where is the 1.93 version available to download? On Avogadro.cc, it links to v1.2. $\endgroup$
    – user2026
    Mar 22, 2021 at 18:18

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tldr; Try one of the [nightly builds](https://nightly.link/OpenChemistry/avogadrolibs/workflows/build_cmake/master)

Avogadro uses Open Babel to read CIF files, and unfortunately, OB versions before v3 would break molecules such that all atoms fit within the unit cell. Typically, most people would rather have a contiguous molecule even if it goes through a unit cell. So for molecular crystals, I'd highly recommend using Avogadro2 betas.

(To be honest, that's what I use everyday - and I'd rather get complaints or bug reports than 1.2, which would be essentially impossible to fix.)

unit cell of aspirin

Unfortunately, it seems as if binaries weren't built for the 1.93 beta of Avogadro2. (It's marked as beta because it doesn't have all the features from the 1.x series yet.)

My goal is to get a 1.94 release out soon, but GitHub has automated builds available through nightly.link:

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    $\begingroup$ I'll mention that if anyone would like to help get Flatpak, Snap, or AppImage going, please post on the discussion forum $\endgroup$
    – Geoff Hutchison
    Mar 22, 2021 at 19:02
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    $\begingroup$ Thanks Geoff. When I download the version of Avogadro you linked to, it doesn't give .cif files as a supported file type when I go under "Open". What am I missing? $\endgroup$
    – user2026
    Mar 22, 2021 at 19:41
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    $\begingroup$ It's a long list, but "Crystallographic Information File *.cif" should be on it. Alternatively, you can go for "All files *". If that's not open, please open something on the discussion forum - I'd need to know what OS you're using (i.e., to know why the Open Babel formats aren't included properly). $\endgroup$
    – Geoff Hutchison
    Mar 22, 2021 at 21:57
  • $\begingroup$ I just posted to the Avogadro discussion forum because *.cif doesn't appear. Let me know if you need more information from me. Thanks! $\endgroup$
    – user2026
    Mar 23, 2021 at 0:53

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