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Re: [lammps-users] Moltemplate installation
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Re: [lammps-users] Moltemplate installation


From: "R. Varsha" <varsharani.0909@...24...>
Date: Thu, 24 Aug 2017 16:41:47 +0530

Hi Andrew,
No... Now you don't need to be feel guilty. Because now it has been installed in my system.


And Thanks a Ton Rajesh..!

On Thu, Aug 24, 2017 at 12:13 PM, Andrew Jewett <jewett@...1937...> wrote:
On Wed, Aug 23, 2017 at 11:10 PM, R. Varsha <varsharani.0909@...24...> wrote:
> Hello Andrew,
>
> I tried the above commands also. And it shows - Requirement already
> satisfied: moltemplate in /home/admin-pc/.local/lib/python2.7/site-packages
>
> I don't understand that moltemplate has been installed or not.

It sounds as though pip thinks it has.

However if you downloaded moltemplate in the last 48 hours, I would
reinstall it to be safe.
(Yesterday I introduced a nasty bug which I fixed about an hour ago.
I was too lazy to update the name of the file on the
moltemplate.org/download.html web page, but it's been fixed too.  I
sent Axel the update so it will hopefully be included with future
versions of LAMMPS)

...I digress
Try this:

pip uninstall moltemplate
(or something like "pip uninstall moltemplate --user", if that fails)

Then try downloading moltemplate again and using "pip install . --user"

(Or try your luck with "pip install moltemplate --user")

Hopefully this works.  If not let me know.  (I'd feel a bit guilty if
previous broken versions of moltemplate are somehow corrupting
everyone's python __.  But if I did, I'm guessing it shouldn't be too
hard to fix.  But this is an argument for using the "virtualenv" trick
I mentioned in a previous post.)

Cheers

Andrew

> On Thu, Aug 24, 2017 at 11:33 AM, Andrew Jewett <jewett@...1937...> wrote:
>>
>> should all be working now.
>>
>> ("pip install moltemplate" and/or "pip install moltemplate --user"
>> should finally be working too.)
>> Thanks again for the bug reports.
>> -andrew
>>
>> On Tue, Aug 22, 2017 at 4:58 PM, Andrew Jewett <jewett@...1937...> wrote:
>> > Some apologies to follow.
>> >
>> > There is some confusion because there are 3 versions of moltemplate
>> > being distributed, and PIP compatibility currently depends on which
>> > version you are using.  I'll fix this today.
>> >
>> >   1) the version available from github.com.  This is the version which
>> > is most up to date.  This version does not have the PIP/packaging
>> > issue that Varsha found.  You can install it using PIP using "pip
>> > install . --user" (thanks Rajesh)
>> >
>> >   2) the version available at http://moltemplate.org/download.html (as
>> > a .tar.gz file).  Unfortunately, this version has a problem with PIP
>> > which Varsha just discovered (in the 2017-4-17 version).  This is
>> > really embarrassing.  I will fix this and post a new file on this
>> > website today.
>> >
>> >   3) the version of moltemplate which is distributed with LAMMPS.
>> > This is probably the most stable version.  However it does not yet
>> > work with PIP.  (Thanks Axel for pointing this out.)
>> >
>> > All 3 versions work and can still be installed the "old fashioned"
>> > way: by manually editing your .bashrc file to change your $PATH
>> > environment variable.  I'll make some updates today to eliminate these
>> > discrepancies so that PIP works on all of them.
>> >
>> > More comments to follow:
>> >
>> >>> pip install . --user
>> >
>> > Thanks Rajesh for pointing this out.  The "--user" flag is necessary
>> > in some operating systems, if you don't have admin privileges.  (I was
>> > not aware of this issue because the versions of PIP which are packaged
>> > with ubuntu install python packages in ~/.local by default.  Other
>> > linux flavors like arch, do it differently.)  I will change
>> > installation instructions.
>> >
>> > Another alternative is to use "virtualenv".  Virtualenv creates a
>> > temporary python package environment where you can safely experiment
>> > with installing python packages without risk of messing up your
>> > system, and it temporarily and reversibly updates your $PATH variable
>> > as well.)  I highly recommend installing "virtualenv" and installing
>> > moltemplate this way:
>> >
>> > git clone https://github.com/jewettaij/moltemplate ~/moltemplate
>> > cd ~/moltemplate
>> > virtualenv venv
>> > source venv/bin/activate
>> > pip install .
>> >
>> > The only drawback to installing moltemplate with virtualenv is that
>> > whenever you want to run moltemplate, you will have to run the "source
>> > ~/moltemplate/venv/bin/activate" command in your shell at some point
>> > beforehand.  (In addition to this issue, python modules you use
>> > frequently, such as numpy, will not be installed in this new
>> > environment, and you will have to run commands like "pip install
>> > numpy" if you need them.  Moltemplate might require numpy in the
>> > future.)
>> >
>> > I'm grateful people are posting difficulties with moltemplate.
>> > I'll clean this up today.
>> >
>> > Andrew
>> >
>> >
>> > On Mon, Aug 21, 2017 at 8:58 PM, R. Varsha <varsharani.0909@...24...>
>> > wrote:
>> >> Thanks Andrew, and Rajesh.
>> >> Still I am not able to install moltemplate by using both the commands.
>> >>
>> >>
>> >>
>> >> On Tue, Aug 22, 2017 at 7:04 AM, Rajesh <creativeidleminds@...24...>
>> >> wrote:
>> >>>
>> >>> Dear Andrew,
>> >>> Thank you for your response. Only pip install . Doesn't work and give
>> >>> some
>> >>> error due to permission issue. I used pip install . --user command to
>> >>> install it.
>> >>>
>> >>> Thank you
>> >>> Rajesh.
>> >>>
>> >>> On Aug 22, 2017 01:49, "Andrew Jewett" <jewett@...1937...> wrote:
>> >>>>
>> >>>> Thanks Rajesh
>> >>>>    Sorry for the slow reply Varsha
>> >>>>    I never bothered to registered moltemplate with PyPI.  Perhaps I
>> >>>> should.  (That's why you currently can't install it using "pip
>> >>>> install
>> >>>> moltemplate")
>> >>>>
>> >>>> Instead you must manually download moltemplate at moltemplate.org
>> >>>> (and
>> >>>> unpack it if you got the gzipped version), and install it by running:
>> >>>>
>> >>>> pip install .
>> >>>>
>> >>>> ...from within the moltemplate directory that you downloaded.  (The
>> >>>> directory containing setup.py)
>> >>>>
>> >>>> Documentation is available here:
>> >>>>
>> >>>> http://moltemplate.org/doc
>> >>>>
>> >>>> Cheers
>> >>>> andrew
>> >>>>
>> >>>>
>> >>>> On Aug 21, 2017 10:36 AM, "Rajesh" <creativeidleminds@...24...>
>> >>>> wrote:
>> >>>>
>> >>>> Dear Varsha,
>> >>>> You can install it using correct command
>> >>>> pip install . --user
>> >>>>
>> >>>>
>> >>>> On Mon, Aug 21, 2017 at 10:51 PM, Rajesh
>> >>>> <creativeidleminds@...24...>
>> >>>> wrote:
>> >>>>>
>> >>>>> Dear Axel,
>> >>>>>
>> >>>>> It is there in moltemplate manual if we understand it correctly and
>> >>>>> are
>> >>>>> not wrong. Can you please suggest correct way to install it?
>> >>>>>
>> >>>>> Thank you.
>> >>>>>
>> >>>>> Rajesh
>> >>>>>
>> >>>>> On Mon, Aug 21, 2017 at 6:56 PM, Axel Kohlmeyer <akohlmey@...24...>
>> >>>>> wrote:
>> >>>>>>
>> >>>>>>
>> >>>>>>
>> >>>>>> On Mon, Aug 21, 2017 at 1:06 AM, R. Varsha
>> >>>>>> <varsharani.0909@...24...>
>> >>>>>> wrote:
>> >>>>>>>
>> >>>>>>> Hello everyone.!
>> >>>>>>>
>> >>>>>>> I am facing a trouble to install the moltemplate.
>> >>>>>>> I have attached a snapshot of my problem.
>> >>>>>>
>> >>>>>>
>> >>>>>> is there anywhere in the moltemplate documentation where it says it
>> >>>>>> can
>> >>>>>> be installed via pip?
>> >>>>>>
>> >>>>>> axel.
>> >>>>>>
>> >>>>>>
>> >>>>>>>
>> >>>>>>>
>> >>>>>>> Help me in this regard.
>> >>>>>>>
>> >>>>>>>
>> >>>>>>>
>> >>>>>>> ------------------------------------------------------------------------------
>> >>>>>>> Check out the vibrant tech community on one of the world's most
>> >>>>>>> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
>> >>>>>>> _______________________________________________
>> >>>>>>> lammps-users mailing list
>> >>>>>>> lammps-users@...396...sourceforge.net
>> >>>>>>> https://lists.sourceforge.net/lists/listinfo/lammps-users
>> >>>>>>>
>> >>>>>>
>> >>>>>>
>> >>>>>>
>> >>>>>> --
>> >>>>>> Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
>> >>>>>> College of Science & Technology, Temple University, Philadelphia
>> >>>>>> PA,
>> >>>>>> USA
>> >>>>>> International Centre for Theoretical Physics, Trieste. Italy.
>> >>>>>>
>> >>>>>>
>> >>>>>>
>> >>>>>> ------------------------------------------------------------------------------
>> >>>>>> Check out the vibrant tech community on one of the world's most
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>> >>>>>>
>> >>>>>
>> >>>>
>> >>>>
>> >>>>
>> >>>>
>> >>>> ------------------------------------------------------------------------------
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>> >>>>
>> >>>>
>> >>>>
>> >>>
>> >>>
>> >>>
>> >>> ------------------------------------------------------------------------------
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>> >>>
>> >>
>>
>>
>> ------------------------------------------------------------------------------
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