Fwd: Alpha version of KIM API released!

I don’t know if I’ve mentioned the OpenKIM project before. The idea is to develop a systematic framework for calling interatomic potentials used frequently in materials MD simulations.

It would be great to eventually link Avogadro into OpenKIM – it would enable a huge variety of improved force fields.

-Geoff

Begin forwarded message:

From: Ellad Tadmor tadmor@aem.umn.edu
Subject: Alpha version of KIM API released!
Date: August 8, 2011 4:45:02 PM EDT
To: undisclosed-recipients: ;

Dear Colleague:

We are pleased to announce the release of version 0.1.0 of the KIM application programming interface (API). By conforming to this API, an atomistic simulation code will seamlessly work with any KIM-compliant interatomic model written in any supported language. The interface is computationally efficient and often requires relatively minor changes to existing codes.

Version 0.1.0 is a fully functioning API. It has the following main features:

  • support for C, C++, FORTRAN 77, Fortran 90/95
  • partial support for Fortran 2003 (more information available on request)
  • support for static and dynamic linking of programs using the openKIM API
  • communication of an arbitrary number of `arguments’ to and from a Model
  • support for multiple atomic species
  • enables a simulation code to access and modify Model parameters
  • support for five NBC (neighbor list and boundary conditions) methods

(See the README file described below for more information on these features.)

The distribution includes the API code, examples of simulation codes (Tests) and interatomic models (Models) and documentation. The purpose of this release is to familiarize users with how the API works and to get feedback to help guide the design of future releases. Note that this is an “alpha” release in computer science terms (http://en.wikipedia.org/wiki/Software_release_life_cycle). Additional features will be added to the next release (see below) which may not be fully-downward compatible.

To obtain the code, visit the following page:

http://openkim.org/resources

and click on the link for the most recent package of the KIM API on the bottom of the page. Then do the following:

  1. Unpack the tarball (on Unix/Linux/Mac OSX systems, type: tar zxvf openkim-api-latest.tgz) which will create the directory openkim-api-v0.1.0

  2. Read the README file in the root directory (openkim-api-v0.1.0/README).

  3. Install the package. See directions in the INSTALL file in the root directory.

  4. Read the README file in the DOCs directory for a step-by-step guide to learning the API.


SUPPORT

If you have problems or questions, send an email with your question and all relevant information to

openkim@googlegroups.com

The members of the openkim development team actively monitor this email list and will do their best to help you with your question in a timely fashion.


The next release of the API is tentatively scheduled for early Fall 2011. Additional features which are planned for future releases include:

  • adoption of an appropriate open source license for openKIM API
  • various improvements related to API efficiency
  • automatic physical units conversion between Tests and Models
  • improved error handling
  • support for `Model drivers’ (Models that read in parameters)
  • support for `Test drivers’ (Tests that read in input files)
  • support for additional arguments (interatomic forces, Hessian, etc.)
  • improved handling of static and dynamic libraries
  • addressing issues raised by users working with version 0.1.0

(For more information on planned new features, see the TODO file in the root directory: openkim-api-v0.1.0/TODO)

Sincerely,

The KIM Development Team


Ellad B. Tadmor, Professor

Aerospace Engineering and Mechanics tel 612-625-6642
University of Minnesota fax 612-626-1558
107 Akerman Hall, 110 Union St SE web www.aem.umn.edu/~tadmor
Minneapolis, MN 55455, USA



Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geoff.hutchison@gmail.com
web: http://hutchison.chem.pitt.edu/

Hi everybody

What nice news !

is it means that force fields like AMBER and Charmm (example) could/will
be soon available to Avogadro ?

Is there some kind of “slab” function in Avogadro? like pymol has for
example. Would be very useful for large molecules.

Best regards

Thanks!

Fernando

2011/8/9 Geoffrey Hutchison geoff.hutchison@gmail.com

I don’t know if I’ve mentioned the OpenKIM project before. The idea is to
develop a systematic framework for calling interatomic potentials used
frequently in materials MD simulations.

It would be great to eventually link Avogadro into OpenKIM – it would
enable a huge variety of improved force fields.

-Geoff

Begin forwarded message:

From: Ellad Tadmor tadmor@aem.umn.edu
Subject: Alpha version of KIM API released!
Date: August 8, 2011 4:45:02 PM EDT
To: undisclosed-recipients: ;

Dear Colleague:

We are pleased to announce the release of version 0.1.0 of the KIM
application programming interface (API). By conforming to this API, an
atomistic simulation code will seamlessly work with any KIM-compliant
interatomic model written in any supported language. The interface is
computationally efficient and often requires relatively minor changes to
existing codes.

Version 0.1.0 is a fully functioning API. It has the following main
features:

  • support for C, C++, FORTRAN 77, Fortran 90/95
  • partial support for Fortran 2003 (more information available on
    request)
  • support for static and dynamic linking of programs using the openKIM
    API
  • communication of an arbitrary number of `arguments’ to and from a Model
  • support for multiple atomic species
  • enables a simulation code to access and modify Model parameters
  • support for five NBC (neighbor list and boundary conditions) methods

(See the README file described below for more information on these
features.)

The distribution includes the API code, examples of simulation codes
(Tests) and interatomic models (Models) and documentation. The purpose of
this release is to familiarize users with how the API works and to get
feedback to help guide the design of future releases. Note that this is an
"alpha" release in computer science terms (
http://en.wikipedia.org/wiki/Software_release_life_cycle). Additional
features will be added to the next release (see below) which may not be
fully-downward compatible.

To obtain the code, visit the following page:

http://openkim.org/resources

and click on the link for the most recent package of the KIM API on the
bottom of the page. Then do the following:

  1. Unpack the tarball (on Unix/Linux/Mac OSX systems, type: tar zxvf
    openkim-api-latest.tgz) which will create the directory openkim-api-v0.1.0

  2. Read the README file in the root directory
    (openkim-api-v0.1.0/README).

  3. Install the package. See directions in the INSTALL file in the root
    directory.

  4. Read the README file in the DOCs directory for a step-by-step guide to
    learning the API.


SUPPORT

If you have problems or questions, send an email with your question and
all relevant information to

openkim@googlegroups.com

The members of the openkim development team actively monitor this email
list and will do their best to help you with your question in a timely
fashion.


The next release of the API is tentatively scheduled for early Fall 2011.
Additional features which are planned for future releases include:

  • adoption of an appropriate open source license for openKIM API
  • various improvements related to API efficiency
  • automatic physical units conversion between Tests and Models
  • improved error handling
  • support for `Model drivers’ (Models that read in parameters)
  • support for `Test drivers’ (Tests that read in input files)
  • support for additional arguments (interatomic forces, Hessian, etc.)
  • improved handling of static and dynamic libraries
  • addressing issues raised by users working with version 0.1.0

(For more information on planned new features, see the TODO file in the
root directory: openkim-api-v0.1.0/TODO)

Sincerely,

The KIM Development Team


Ellad B. Tadmor, Professor

Aerospace Engineering and Mechanics tel 612-625-6642
University of Minnesota fax 612-626-1558
107 Akerman Hall, 110 Union St SE web www.aem.umn.edu/~tadmorhttp://www.aem.umn.edu/~tadmor
Minneapolis, MN 55455, USA



Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geoff.hutchison@gmail.com
web: http://hutchison.chem.pitt.edu/


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