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Open-Source — ultimaker (Ultimaker) / debian-backup — Project

A certifiably-awesome open-source package repository curated by Ultimaker, hosted by Cloudsmith.

Note: Packages in this repository are licensed as GNU General Public License v3.0 or later (dependencies may be licensed differently).

chemps2 1.8.9-1+b2

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One-liner (summary)

Executable to call libchemps2-3 from the command line

Description

chemps2 is a scientific library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This wavefunction method allows one to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction (FCI), and allows one to extract the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM) of the active space.

For general active spaces up to 40 electrons in 40 orbitals can be handled with DMRG, and for one-dimensional active spaces up to 100 electrons in 100 orbitals. The 2-RDM of these active spaces can also be easily extracted, while the 3- and 4-RDM are limited to about 28 orbitals.

When the active space size becomes prohibitively expensive for FCI, DMRG can be used to replace the FCI solver in the complete active space self consistent field (CASSCF) method and the corresponding complete active space second order perturbation theory (CASPT2). The corresponding methods are called DMRG-SCF and DMRG-CASPT2, respectively. For DMRG-SCF the active space 2-RDM is required, and for DMRG-CASPT2 the active space 4-RDM.

This package installs the executable which parses Hamiltonians in fcidump format, performs DMRG-SCF and DMRG-CASPT2 calculations as specified by the user.

License

Unknown

Size

26.8 KB

Downloads

Status	Completed
Checksum (MD5)	148ce7f22bc15b96803ca4adade8eee7
Checksum (SHA-1)	448ca826a42240ed7cfeafdd2316833c9b6efdfa
Checksum (SHA-256)	e4ca21f4ecb1701641a062645dd5c1f1ca839f20e3844e0558fc05fe9a7492f7
Checksum (SHA-512)	851a0cd8986cbb1457f9a578987fd406b2721b4671a9ed484ca38be3c4498f3600…
GPG Signature	Download
GPG Fingerprint	c0a114330029b468b1146f70c334efcb2c4f9be3
Distribution	debian/buster - Debian - 10 (Buster)
Storage Region	Dublin, Ireland
Type	Binary (contains binaries and binary artifacts)
Uploaded At	11 months, 2 weeks ago
Uploaded By
Slug Id	chemps2_189-1b2_armhfdeb-vdpy
Unique Id	XXhllpFzJcoh
Version (Raw)	1.8.9-1+b2
Version (Parsed)	Major: 1 Minor: 8 Patch: 9 Pre (Str): (empty) Pre (Num Array): 1 Type: SemVer (Strict) Metadata: b2
	extended metadata
Homepage	http://sebwouters.github.io/CheMPS2/index.html
Installed Size	66.0 KB
Maintainer	Debichem Team <debichem-devel@lists.alioth.debian.org>
Priority	optional
Section	science
Source	chemps2 (1.8.9-1)

Dependencies

Checksum (md5)

e5838a3d542d2258c7dbdb545d32f0cf

Depends	libblas.so.3
Depends	libblas3
Depends	libc6	>=2.4
Depends	libchemps2-3	=1.8.9-1+b2
Depends	libgcc1	>=1:3.5
Depends	libgomp1	>=4.2.1
Depends	libhdf5-103
Depends	liblapack.so.3
Depends	liblapack3
Depends	libstdc++6	>=5.2
Depends	libsz2
Depends	zlib1g	>=1:1.1.4
Suggests	chemps2-doc
Replaces	libchemps2-1	<<1.7-1~
Breaks	libchemps2-1	<<1.7-1~

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<a href="https://cloudsmith.io/~ultimaker/repos/debian-backup/packages/detail/deb/chemps2/1.8.9-1+b2/a=armhf;xc=main;d=debian%252Fbuster;t=binary/"><img src="https://api.cloudsmith.com/v1/badges/version/ultimaker/debian-backup/deb/chemps2/1.8.9-1+b2/a=armhf;xc=main;d=debian%252Fbuster;t=binary/?render=true" alt="This version of 'chemps2' @ Cloudsmith" /></a>

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rendered as:

These instructions assume you have setup the repository first (or read it).

To install/use chemps2 @ version 1.8.9-1+b2 ...

To install packages, you can quickly setup the repository automatically (recommended):

curl -1sLf \
  'https://dl.cloudsmith.io/public/ultimaker/debian-backup/setup.deb.sh' \
  | sudo -E bash

If you need to force a specific distribution, release/version, architecture, or component (if supported), you can also do that (e.g. if your system is compatible but not identical):

curl -1sLf \
  'https://dl.cloudsmith.io/public/ultimaker/debian-backup/setup.deb.sh' \
  | sudo -E distro=debian codename=buster arch=ARCH component=COMPONENT bash

or ... you can manually configure it yourself before installing packages:

apt-get install -y debian-keyring  # debian only
apt-get install -y debian-archive-keyring  # debian only
apt-get install -y apt-transport-https
# For Debian Stretch, Ubuntu 16.04 and later
keyring_location=/usr/share/keyrings/ultimaker-debian-backup-archive-keyring.gpg
# For Debian Jessie, Ubuntu 15.10 and earlier
keyring_location=/etc/apt/trusted.gpg.d/ultimaker-debian-backup.gpg
curl -1sLf 'https://dl.cloudsmith.io/public/ultimaker/debian-backup/gpg.C334EFCB2C4F9BE3.key' |  gpg --dearmor >> ${keyring_location}
curl -1sLf 'https://dl.cloudsmith.io/public/ultimaker/debian-backup/config.deb.txt?distro=debian&codename=buster&component=main' > /etc/apt/sources.list.d/ultimaker-debian-backup.list
sudo chmod 644 ${keyring_location}
sudo chmod 644 /etc/apt/sources.list.d/ultimaker-debian-backup.list
apt-get update

sudo apt-get install chemps2=1.8.9-1+b2

Warning: Note that this package is for Debian 10 (Buster) / armhf and may only work for that configuration.

Still stuck? Need help? Don't panic. Just contact us for help (even if you're not a customer).

Previous Version: 1.8.9-1+b2

Next Version: 1.8.9-1+b2

chemps2 1.8.9-1+b2	debian/buster deb arm64 main latest 27.1 KB — 11 months, 2 weeks ago	2
chemps2 1.8.9-1+b2	debian/buster deb armhf main latest 26.8 KB — 11 months, 2 weeks ago	2
chemps2 1.8.9-1+b2	debian/buster deb arm64 main latest 27.1 KB — 11 months, 2 weeks ago	2

chemps2 1.8.9-1+b2

One-liner (summary)

Description

License

Size

Downloads

Tags

This package has 15 files/directories.

chemps2

chemps2

chemps2

Dependencies

Checksum (md5)