Windows build please

[jamesmkrieger]

Can we have a Plumed build for Windows please? It would be really nice to be able to use it on Windows laptop where I do most of my software development.

• I read the conda-forge documentation and could not find the solution for my problem there.

Issue:

Environment (conda list):

$ conda list

Details about conda and system ( conda info ):

$ conda info

[GiovanniBussi]

@jamesmkrieger thanks for opening this issue. I am not very practical with Windows builds. In general, PLUMED is only supported on unix, but some time ago @tonigi was maintaining a Windows binary. Maybe Toni has some idea on how to make a conda executable for windows? I guess we would then be limited to plumed executable and python wrappers

[tonigi]

I used to build windows executables manually: https://github.com/giorginolab/vmd_plumed/blob/master/doc/PLUMED-WIN32.md (look around for the executables). I used mingw64 which makes it trivial, they just worked (at least plumed driver, which is what I cared about).

However, this is not the conda-forge way :( Building with MSVC requires code changes AND a way to run the configure bash script under windows. Perhaps it can be done, but I did not dig into it.

[jamesmkrieger]

Thanks both of you. I use mingw too so hopefully that'll work.

[jamesmkrieger]

It's a shame conda-forge won't do it though. I remember it was a pain to couple plumed to gromacs a few years ago even on linux and the existence of an conda-forge option for plumed with openmm seemed very promising until I realised it doesn't work for windows.

[GiovanniBussi]

BTW, if you need gromacs + plumed on conda (linux/osx, no windows) you can install it following the instructions of our masterclasses (https://www.plumed.org/doc-v2.7/user-doc/html/masterclass-21-3.html).

[tonigi]

Also, it may be of interest that condacolab may enable people to run the conda packages on Colab right away (well, not actually because a Python 3.6 vs 3.7 issue, but things may change).

[jamesmkrieger]

BTW, if you need gromacs + plumed on conda (linux/osx, no windows) you can install it following the instructions of our masterclasses (https://www.plumed.org/doc-v2.7/user-doc/html/masterclass-21-3.html).

Much easier than https://groups.google.com/g/plumed-users/c/stlK9-kaa6A/m/WKc5i1xRDgAJ !

[tonigi]

Edited to add: the following cells will work nicely to install the gromacs+plumed on colaboratory - see https://pypi.org/project/condacolab/.

!pip install -q condacolab
import condacolab
condacolab.install()

execute once, the kernel restarts, then

conda install --strict-channel-priority -c plumed/label/masterclass -c conda-forge gromacs

as directed by the masterclass instructions. In no time this should give you an environment where you can run !gmx, !plumed and so on.

The only catch, as far as I can tell, is that you won't be able to import Plumed's Python module from inside colab (because it belongs to the conda installation).

[jamesmkrieger]

Thanks. Good to know

[GiovanniBussi]

A useful suggestion related to windows building on twitter (see this).

I'll try to have a look ASAP

[jamesmkrieger]

Thanks

[GiovanniBussi]

@tonigi related to this, I found out that if you install modules with pip before running condacolab.install() the modules can be seen from the notebook. Se here. Cool! Maybe we can publish the solutions to the masterclass also in this manner. Thanks!

Edited to add: the following cells will work nicely to install the gromacs+plumed on colaboratory - see https://pypi.org/project/condacolab/.

!pip install -q condacolab
import condacolab
condacolab.install()

execute once, the kernel restarts, then

conda install --strict-channel-priority -c plumed/label/masterclass -c conda-forge gromacs

as directed by the masterclass instructions. In no time this should give you an environment where you can run !gmx, !plumed and so on.

The only catch, as far as I can tell, is that you won't be able to import Plumed's Python module from inside colab (because it belongs to the conda installation).

[tonigi]

More and more off-topic, it's worthwhile noting that WSL works well IMHO. One may even argue that, if it gets traction, it could make building scientific packages for Windows a chore of the past. (Although not perfect for classes because it takes a bit to install)

[jamesmkrieger]

More and more off-topic, it's worthwhile noting that WSL works well IMHO. One may even argue that, if it gets traction, it could make building scientific packages for Windows a chore of the past. (Although not perfect for classes because it takes a bit to install)

Yes, I agree. I am trying WSL now. I also found it was an easier way to get OpenMPI and Java, which I need for some other programs too.

[sukritsingh]

Hi – just wanted to bump this and ask if there's been any progress in getting PLUMED support for Windows onto conda-forge? Or is this not on the roadmap anytime soon? I'd like to get a Windows version running on a few machines, but totally understand if it's not on the roadmap anymore.

[GiovanniBussi]

@sukritsingh you can see that state here: #17

Basically, I was stuck. If anyone wants to help I would be happy to check it again and eventually merge it.

[sukritsingh]

Awesome! Thanks for the info!

I am not experienced with Windows builds or the feedstock but my labmate Mike Henry (@mikemhenry), a Software Scientist in our group, has volunteered his time to help out!

[mikemhenry]

Working on this here: #32

It looks like gawk isn't available for windows, so I will have to get that build first here conda-forge/gawk-feedstock#18

[tonigi]

My attempts are here if useful #31