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 Open-Source ultimaker 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).

Debian logo python3-chemps2  1.8.9-1+b2

One-liner (summary)

Python 3 interface for libchemps2-3

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 library for Python 3.

License

Unknown

Size

73.0 KB

Downloads

0

Status  Completed
Checksum (MD5) a5619b8b506b69ad577c3b40d7ed84d1
Checksum (SHA-1) 7acf0dc6cb7ded7344873d2f8e540388f16ba8fc
Checksum (SHA-256) 06e8dac81a077163a19461ed2c5676357ec2899bae3536d026ba44fde885894c
Checksum (SHA-512) c71ba10c1e854e0a6a89e6b2a5d0f054dfdab6de51144c7256f10fff65b662504b…
GPG Signature
GPG Fingerprint c0a114330029b468b1146f70c334efcb2c4f9be3
Distribution debian/buster - Debian - 10 (Buster)
Storage Region  Dublin, Ireland
Type  Binary (contains binaries and binary artifacts)
Uploaded At 4 months ago
Uploaded By alex-borro
Slug Id python3-chemps2_189-1b2_arm64deb-jkgv
Unique Id Kz6HqEOuVatw
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 302.0 KB
Maintainer Debichem Team <debichem-devel@lists.alioth.debian.org>
Multi Arch same
Priority optional
Section python
Source chemps2 (1.8.9-1)
pkg python3-chemps2_1.8.9-1+b2_arm6… 0
73.0 KB
md5 sha1 sha256 sha512
Package Contents (python3-chemps2_1.8.9-1+b2_arm64.deb)
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This package has 15 files/directories.

Dependencies

9

Checksum (md5)

d9621ab09c931f452de501b93c645cb9

Depends
libc6 >=2.17
Depends
libchemps2-3 =1.8.9-1+b2
Depends
libgcc1 >=1:3.0
Depends
libstdc++6 >=5.2
Depends
python3 <<3.8
Depends
python3 >=3.7~
Depends
python3-numpy >=1:1.14.3
Depends
python3-numpy-abi9
Suggests
chemps2-doc
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These instructions assume you have setup the repository first (or read it).

To install/use python3-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 python3-chemps2=1.8.9-1+b2
Warning: Note that this package is for Debian 10 (Buster) / arm64 and may only work for that configuration.
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