LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] Moltemplate installation
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] Moltemplate installation


From: Rajesh <creativeidleminds@...24...>
Date: Thu, 24 Aug 2017 11:40:20 +0530

Dear Andrew 
Thanks for this step. Now its very easy to install moltemplate. Great effort.

Thank you

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@...1125.....>
>>>> 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@...655....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
>>>>>> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
>>>>>> _______________________________________________
>>>>>> lammps-users mailing list
>>>>>> lammps-users@...655....net
>>>>>> https://lists.sourceforge.net/lists/listinfo/lammps-users
>>>>>>
>>>>>
>>>>
>>>>
>>>>
>>>> ------------------------------------------------------------------------------
>>>> 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@...655....net
>>>> https://lists.sourceforge.net/lists/listinfo/lammps-users
>>>>
>>>>
>>>>
>>>
>>>
>>> ------------------------------------------------------------------------------
>>> 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@...655....net
>>> https://lists.sourceforge.net/lists/listinfo/lammps-users
>>>
>>

------------------------------------------------------------------------------
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@...655....net
https://lists.sourceforge.net/lists/listinfo/lammps-users