Re: [Rdkit-discuss] The RDKit and modern C++
I agree that it's going to be a thorn for a while. Still, it's better than being stuck with RHEL5. :-S On Thu, Sep 29, 2016 at 7:58 AM +0200, "Markus Sitzmann" wrote: I get the feeling, RH/Centos 6 becomes the next XP kind of story - to many legacies that make the update impossible or very hard. Also docker, a great technology that could mitigate this problem, is very painful under RH/Centos 6. ---Markus Sitzmann On 29 Sep 2016, at 07:31, Greg Landrum wrote: On Thu, Sep 29, 2016 at 7:06 AM, Peter S. Shenkin wrote: Thanks... so it sounds like the main effort (aside from what you delicately called "professional development" ;-) ) will be to introduce features that improve robustness or performance when writing new code and possibly when maintaining (fixing, extending) existing code. Yes, I think that's about right with the one refinement that we'll be using some automated tools to convert the existing code to use some of those new features. -greg -- ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss -- ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] The RDKit and modern C++
I get the feeling, RH/Centos 6 becomes the next XP kind of story - to many legacies that make the update impossible or very hard. Also docker, a great technology that could mitigate this problem, is very painful under RH/Centos 6. --- Markus Sitzmann > On 29 Sep 2016, at 07:31, Greg Landrum wrote: > > >> On Thu, Sep 29, 2016 at 7:06 AM, Peter S. Shenkin wrote: >> >> Thanks... so it sounds like the main effort (aside from what you delicately >> called "professional development" ;-) ) will be to introduce features that >> improve robustness or performance when writing new code and possibly when >> maintaining (fixing, extending) existing code. > > Yes, I think that's about right with the one refinement that we'll be using > some automated tools to convert the existing code to use some of those new > features. > > -greg > > -- > ___ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss -- ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] The RDKit and modern C++
On Thu, Sep 29, 2016 at 7:06 AM, Peter S. Shenkin wrote: > > Thanks... so it sounds like the main effort (aside from what you > delicately called "professional development" ;-) ) will be to introduce > features that improve robustness or performance when writing new code and > possibly when maintaining (fixing, extending) existing code. > Yes, I think that's about right with the one refinement that we'll be using some automated tools to convert the existing code to use some of those new features. -greg -- ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] The RDKit and modern C++
Hi, Thanks... so it sounds like the main effort (aside from what you delicately called "professional development" ;-) ) will be to introduce features that improve robustness or performance when writing new code and possibly when maintaining (fixing, extending) existing code. -P. On Thu, Sep 29, 2016 at 12:42 AM, Greg Landrum wrote: > Hi Peter, > > On Sat, Sep 24, 2016 at 7:55 PM, Peter S. Shenkin > wrote: > >> Hi, I read your posting on Medium, and would be curious to hear which of >> the many language features in c++11/14 you find most appealing. Is it that >> you hope to rewrite things using these features, or, at the other extreme, >> just want to make sure that the code remains compatible with new language >> standards? >> > The standards committee has been very careful and the changes they made do > not, to the best of my knowledge, break backwards compatibility (note: I'm > just talking about being able to compile code and have it work, binary > compatibility could be a different story, but that's less important). > > A big component of this is just being able to learn and use the new > features in the language. It's a professional development thing for anyone > working with the RDKit C++ code. > > Some of the changes (auto variables, range-based for loops, non-member > begin() and end()) will help simplify the code, which is a big win. > Others (unique pointers) will help with making things more explicit and, I > hope, result in some speed improvements. > And, the great unknown, move semantics could result in a nice performance > boost. But that we'll have to see. > > -greg > > > -- ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] The RDKit and modern C++
Hi Peter, On Sat, Sep 24, 2016 at 7:55 PM, Peter S. Shenkin wrote: > Hi, I read your posting on Medium, and would be curious to hear which of > the many language features in c++11/14 you find most appealing. Is it that > you hope to rewrite things using these features, or, at the other extreme, > just want to make sure that the code remains compatible with new language > standards? > The standards committee has been very careful and the changes they made do not, to the best of my knowledge, break backwards compatibility (note: I'm just talking about being able to compile code and have it work, binary compatibility could be a different story, but that's less important). A big component of this is just being able to learn and use the new features in the language. It's a professional development thing for anyone working with the RDKit C++ code. Some of the changes (auto variables, range-based for loops, non-member begin() and end()) will help simplify the code, which is a big win. Others (unique pointers) will help with making things more explicit and, I hope, result in some speed improvements. And, the great unknown, move semantics could result in a nice performance boost. But that we'll have to see. -greg -- ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] The RDKit and modern C++
[I'm slow on all of this because I'm on vacation and was away from reliable net access for a while] On Sat, Sep 24, 2016 at 3:12 PM, Brian Kelley wrote: > > One thing that may help RHEL6 is that anaconda actually can install/build > gcc4.8 in user space: https://anaconda.org/anaconda/gcc/. Note: it does > require root to install some dependencies, but doesn't override the system > gcc. > > While this is not a complete solution for many applications, for python > and python related packages it really is a god-send. We have some legacy > systems stuck on RHEL6 and have had to use this to compile some newer > packages. > > Do you mean RHEL6 above or RHEL5? The RedHat Developer toolkit is a supported solution for RHEL6, but using anaconda is an interesting possible alternative for RHEL5. I will put that on my list of things to try when we create that branch. -greg -- ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
