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rdkit / conda-rdkit

Conda build recipe for the rdkit
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Update the boost version to 1.62 #42

Open greglandrum opened 7 years ago

greglandrum commented 7 years ago

Are we constrained to stick with boost 1.56 or could we go ahead and update to the most recent version?

rvianello commented 7 years ago

in general, I think we would mainly need to check if we are able to build rdkit with boost 1.62 on centos6

I am not aware about the specific constraints, but I think @bp-kelley tested several versions of boost recently and suggested using 1.58, so he might have some more concrete suggestions.

greglandrum commented 7 years ago

I can do the centos6 test; I have a VM that I use for my conda testing. I'll give that a try this evening.

greglandrum commented 7 years ago

I wonder about VS2008? (Or maybe we should explore moving to something "a bit" more up-to-date for py27 on windows)

greglandrum commented 7 years ago

I updated the recipe for boost and the rdkit to use boost=1.62 and the rdkit release branch (just to ensure up-to-date production code for the testing phase) and it builds fine on centos6 with the default compilers.

I'll push a branch and give it a try on the mac and windows too. And, of course, things don't "just work" on the Mac. I'll have to explore a bit more.

greglandrum commented 7 years ago

the other thing that is worth considering, and that I'm trying now as well, would be to use the normal conda version of boost: 1.61. This would spare us from having to worry about it at all.

rvianello commented 7 years ago

boost 1.61 I'm afraid would still cause problems on the recent linux distros, unless a fix for boost::multiprecision was backported into the anaconda package. I was testing a build using the packages from conda-forge (that provides boost 1.62, and a lot of other updates), but I'm still troubleshooting some small issues.

regarding py27 on windows, if we move away from vc2008, then I guess we can just use vc2015, I'm not sure using any intermediate release would be different in terms of portability, and I think most (if not all) of the earlier vc releases are no longer available for download.

greglandrum commented 7 years ago

But 1.61 would just cause problems for people who want to build their own version of the RDKit using the conda recipes, right? That's not a huge concern to me.

greglandrum commented 7 years ago

v1.61 (the conda version) works fine on:

rvianello commented 7 years ago

ah, yes, streamlining the overall process and reducing the number of custom packages would surely help (I initially misunderstood the intention could be related to the bug in boost < 1.62)

greglandrum commented 7 years ago

Na, the intention is just to simplify. :-)

greglandrum commented 7 years ago

v1.61 also seems to be somewhat problematic with gcc5.x (Ubuntu 16.04). The regex problem with the SLN library appears there

greglandrum commented 7 years ago

but I didn't yet try the conda version. I assume that has the same problem

bp-kelley commented 7 years ago

I seem to remember that 1.61 and osx was problematic as well.

On Thu, Dec 22, 2016 at 10:42 AM, Greg Landrum notifications@github.com wrote:

but I didn't yet try the conda version. I assume that has the same problem

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub https://github.com/rdkit/conda-rdkit/issues/42#issuecomment-268825899, or mute the thread https://github.com/notifications/unsubscribe-auth/AJbioP06f1XQTRqAVCd7duYLsx9dPvpKks5rKpp3gaJpZM4LTA-v .

bp-kelley commented 7 years ago

Looks like boost 1.62 just hit Travis OS X. I'll update my build matrix and try a new PR

https://blog.travis-ci.com/2016-12-13-xcode-82-ga-is-here

Brian Kelley

On Dec 22, 2016, at 11:08 AM, Brian Kelley fustigator@gmail.com wrote:

I seem to remember that 1.61 and osx was problematic as well.

On Thu, Dec 22, 2016 at 10:42 AM, Greg Landrum notifications@github.com wrote: but I didn't yet try the conda version. I assume that has the same problem

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub, or mute the thread.

bp-kelley commented 7 years ago

I take it back, it's home-brew boost and python 27 only. Still need to install miniconda.

Cheers, Brian

On Fri, Dec 23, 2016 at 8:01 AM, Brian Kelley fustigator@gmail.com wrote:

Looks like boost 1.62 just hit Travis OS X. I'll update my build matrix and try a new PR

https://blog.travis-ci.com/2016-12-13-xcode-82-ga-is-here

Brian Kelley

On Dec 22, 2016, at 11:08 AM, Brian Kelley fustigator@gmail.com wrote:

I seem to remember that 1.61 and osx was problematic as well.

On Thu, Dec 22, 2016 at 10:42 AM, Greg Landrum notifications@github.com wrote:

but I didn't yet try the conda version. I assume that has the same problem

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub https://github.com/rdkit/conda-rdkit/issues/42#issuecomment-268825899, or mute the thread https://github.com/notifications/unsubscribe-auth/AJbioP06f1XQTRqAVCd7duYLsx9dPvpKks5rKpp3gaJpZM4LTA-v .