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CPMD-code / CPMD

The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
MIT License
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License for previous versions of CPMD #12

Open jjlow opened 1 year ago

jjlow commented 1 year ago

Is only CPMD 4.3 distributed under the MIT license?

Can access be granted to earlier versions of CPMD downloaded from CPMD.org?

John J. Low Argonne National Laboratory

kloeffelt commented 1 year ago

Hi John, at the moment we only have 4.3 - are there any known issues with this version on your side that would require older versions?

jjlow commented 1 year ago

Kloeffelt,

Previous distributions of CPMD contained some pseudopotential libraries and programs to analyze free energy surfaces.

I have attached a README.txt file with a description of the files.

It seems like a few of these programs are available at https://github.com/CPMD-code/Addons. But not the pseudopotentials.

John

From: kloeffelt @.> Date: Tuesday, March 14, 2023 at 4:25 PM To: CPMD-code/CPMD @.> Cc: Low, John J. @.>, Author @.> Subject: Re: [CPMD-code/CPMD] License for previous versions of CPMD (Issue #12)

Hi John, at the moment we only have 4.3 - are there any known issues with this version on your side that would require older versions?

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This directory contains materials contributed by the users.

1) Goedecker.tar.gz - Goedecker Pseudopotential library (with code for PP generation)

2) cpmd-test.tar.gz - cpmd test suite, with input and reference outputs.

3) pseudo_std.tar.gz - standard CPMD pseudo library

4) pseudo_ext.tar.gz - extended CPMD pseudo library ( courtesy by M. Boero)

5) pseudo_vdb.tar.gz - extended CPMD Ultrasoft pseudo library ( courtesy by M. Boero and J. Hutter)

6) cpmd2xyz-scripts.tar.gz - trajectory conversion tool ( courtesy A. Kohlmeier)

7) cpmd2cube.tar.gz - 3D-maps generation and conversion tool

8) htmldoc.tar.gz - html-tree CPMD source generation tool ( courtesy of T. Deutsch)

9) non-std-inst.tar.gz - support files for installation on not standard architectures.

10) fourier.tar.gz - power spectrum of autocorrelation function (courtesy A. Forbert)

11) Vreco_CPMD.tar.gz - Metadynamics free energy reconstruction tool (courtesy Nisanth Nair)

12) dev-test-suite.tar.gz - Developer Automatic test Suite (courtesy Sergei Ivanov and Gerhald Matthias) (Achtung- 40MB!!!)

kloeffelt commented 1 year ago

@jjlow , unfortunately we have to rebuild those. Fortuntely most of the people responsible are still around and also are still interested in CPMD. I will reach out to you by mail.

agoliaei commented 7 months ago

Hi, Are these going to be available to the public? Thanks a lot for your help.