Re: [OpenBabel-Devel] Proposal to require test cases

I mostly agree, but I’ll mention the big hurdle I came across the first time I wrote a test for openbabel. Many times, one comes across a bug when using the command line tools, e.g. obabel , so debugging and testing goes through using that program. I think (correct if I’m wrong), the easiest wa

Re: [OpenBabel-Devel] Proposal to overhaul/replace OBElementTable

On Sat, Feb 25, 2017 at 6:06 PM, Geoffrey Hutchison < geoff.hutchi...@gmail.com> wrote: > > 2. The GetAtomicNum() will be a compiled prefix tree using switch > > statements. Right now, if you ask what is the atomic number of Fermium > > (element 100), it will do 100 string comparisons. > > Fair en

Re: [OpenBabel-Devel] I installed open babel 2.3.90, but I still can't import pybel

Not sure what you mean by “python was disabled”, if you cannot run python on a mac, there is probably some major issue. As described in the python documentation, OS X comes with python installed already ( https://docs.python.org/2/using/mac.html ). Y

Re: [OpenBabel-Devel] I installed open babel 2.3.90, but I still can't import pybel

What version of CMake are you using? -David -- Dive into the World of Parallel Programming The Go Parallel Website, sponsored by Intel and developed in partnership with Slashdot Media, is your hub for all things parallel

Re: [OpenBabel-Devel] Ring Conformers

You can add fetches for pull requests like so: $ git clone https://github.com/openbabel/openbabel.git $ cd openbabel $ git config --local --add remote.origin.fetch "+refs/pull/*/head:refs/remotes/origin/pr/*” $ git fetch $ git checkout origin/pr/132

Re: [OpenBabel-Devel] Is obconformer the same as confab ?

obconformer and confab are different Using confab is documented at: http://open-babel.readthedocs.org/en/latest/3DStructureGen/multipleconformers.html?highlight=confab#confab I believe

Re: [OpenBabel-Devel] [PATCH] Fix build with swig-3.0.x

https://github.com/openbabel/openbabel/pull/125 > On Feb 11, 2015, at 9:38 AM, Dominik 'Rathann' Mierzejewski > wrote: > > Dear OpenBabel developers, > the attached patch fixes building current git master (commit > 75414ad4e043f16ba72ae51c7ca60f448576688d) with swig-3.0.x: > > cd > /builddir/

Re: [OpenBabel-Devel] [PATCH] Fix build with gcc-5.x

https://github.com/openbabel/openbabel/pull/124 > On Feb 12, 2015, at 4:45 AM, Dominik 'Rathann' Mierzejewski > wrote: > > Hi, Maciek. > > On Wednesday, 11 February 2015 at 16:42, Maciek Wójcikowski wrote: >> Hi Dominik, >> >> You could create Pull requests on Github for both patches - this

Re: [OpenBabel-Devel] Google Summer of Code

My delay in responding may indicate that I’m fairly busy, but I would be willing to help with this. -David > On Feb 1, 2015, at 12:43 PM, Geoffrey Hutchison > wrote: > > Now, you mention having a more frequent release schedule. That'd be great, > but I'd really need people to step up to help

Re: [OpenBabel-Devel] Error in number of bonds

details? what is the molecule? are these hydrogens implicit or explicit in your input? How are you trying to get the number of bonds? do you have code you can share? On Fri, Sep 26, 2014 at 11:20 AM, Mohammad Ghahremanpour < ghahramanpou...@gmail.com> wrote: > Hi All, > > I am developing my progr

Re: [OpenBabel-Devel] Eqeq and eigen2

I guess a third option is the ifdef the code out if you don't have eigen3 , similar to how src/charges/qtpie.cpp is ifdefed out if you don't have eigen at all. That might make the most sense. -David On Fri, Feb 7, 2014 at 6:38 PM, David Hall wrote: > Today I was installing f

[OpenBabel-Devel] Eqeq and eigen2

Today I was installing from openbabel master for someone and noticed the newly added eqeq does not seem to be compatible with eigen2 Specifically, lines 166 and 169 of charges/eqeq.cpp https://github.com/openbabel/openbabel/blob/master/src/charges/eqeq.cpp#L166 The tail, head, and colPivHousehol

Re: [OpenBabel-Devel] Travis CI

same seven tests. I think only one is a > >> genuine fail (the ffgaff) and that's because I need to update the test > >> file after some changes early this year. > >> > >> Can you list the seven failing tests? > >> > >> - Noel > >>

[OpenBabel-Devel] Travis CI

I was interested in having Travis Continuous Integration set up for openbabel. If you're not familiar, when enabled, each commit to a repository in github will be built and have the unit tests run automatically. I believe it will also analyze pull requests, and so on. I think it also e-mails the pe

[OpenBabel-Devel] CMake Python Changes

Noel and Geoff asked that I discuss my changes at https://github.com/openbabel/openbabel/pull/33 on the mailing list. There are two changes. The first is to ask distutils where to install the python bindings for a given executable on non-windows systems. Currently, they are installed in LIBDIR, w