Skip to main content

A wrapper for Serenity

Project description

Introduction

SCINE: Serenity Wrapper is a wrapper around Serenity; it exports the following methods:

  • Density Functional Theory (DFT)

  • Hartree-Fock (HF)

  • (Local) Coupled Cluster (CC, DLPNO-CC)

into the SCINE tool chain. Each method is represented by its own Calculator and the entire wrapper constitutes a SCINE module that can be loaded dynamically at runtime. For more information on these concepts see the Scine::Core repository.

Installation and Usage

The wrapper can be built and installed using the following commands:

git submodule update --init
mkdir build
cd build
cmake -DCMAKE_BUILD_TYPE=Release -DSCINE_BUILD_PYTHON_BINDINGS=ON -DCMAKE_INSTALL_PREFIX=<desired path> ..
make -j<number of cores to use>
make install

This will generate and install both the main Serenity code and the wrapper in the form of the file serenity.module.so that can be used in SCINE.

In order to make Serenity available to SCINE the following two environment variables need to be set:

export SERENITY_RESOURCES=<desired path>/share/serenity/data/
export SCINE_MODULE_PATH=$SCINE_MODULE_PATH:<desired path>/lib

Afterwards, SCINE programs such as ReaDuct will pick up Serenity’s existence and it will be possible to request the implemented methods.

The SCINE Serenity wrapper is also available via Python. The underlying SCINE module can be loaded and its implemented calculators accessed using the standard scine_utilities Python bindings. A minimal workflow could look like this:

import scine_utilities as su
import scine_serenity_wrapper

# Generate structure
structure = su.AtomCollection()
structure.elements = [su.ElementType.H, su.ElementType.H]
structure.positions = [[-0.7, 0, 0], [0.7, 0, 0]]

# Get calculator
manager = su.core.ModuleManager.get_instance()
calculator = manager.get('calculator', 'DFT')

# Configure calculator
calculator.structure = structure
calculator.set_required_properties([su.Property.Energy, su.Property.Gradients])

# Calculate
results = calculator.calculate()
print(results.energy)
print(results.gradients)

How to Cite

When publishing results obtained with the SCINE Serenity wrapper, please cite the corresponding release as archived on Zenodo (DOI 10.5281/zenodo.6695038; please use the DOI of the respective release).

Furthermore, when publishing results obtained with any SCINE module, please cite the following paper:

T. Weymuth, J. P. Unsleber, P. L. Türtscher, M. Steiner, J.-G. Sobez, C. H. Müller, M. Mörchen, V. Klasovita, S. A. Grimmel, M. Eckhoff, K.-S. Csizi, F. Bosia, M. Bensberg, M. Reiher, “SCINE—Software for chemical interaction networks”, J. Chem. Phys., 2024, 160, 222501 (DOI 10.1063/5.0206974).

This wrapper should also not be mistaken for the actual Serenity code it wraps. For the latter code and its citations, we refer you to the original Serenity repository. There you will find the references of the actual methods used. They are listed in the README.md.

Support and Contact

In case you should encounter problems or bugs with the wrapper, please write a short message to scine@phys.chem.ethz.ch.

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distributions

No source distribution files available for this release.See tutorial on generating distribution archives.

Built Distributions

scine_serenity_wrapper-3.1.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (76.8 MB view details)

Uploaded CPython 3.11 manylinux: glibc 2.17+ x86-64

scine_serenity_wrapper-3.1.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (76.8 MB view details)

Uploaded CPython 3.10 manylinux: glibc 2.17+ x86-64

scine_serenity_wrapper-3.1.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (76.8 MB view details)

Uploaded CPython 3.9 manylinux: glibc 2.17+ x86-64

scine_serenity_wrapper-3.1.0-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (76.8 MB view details)

Uploaded CPython 3.8 manylinux: glibc 2.17+ x86-64

scine_serenity_wrapper-3.1.0-cp37-cp37m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (76.8 MB view details)

Uploaded CPython 3.7m manylinux: glibc 2.17+ x86-64

scine_serenity_wrapper-3.1.0-cp36-cp36m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (76.8 MB view details)

Uploaded CPython 3.6m manylinux: glibc 2.17+ x86-64

File details

Details for the file scine_serenity_wrapper-3.1.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.

File metadata

File hashes

Hashes for scine_serenity_wrapper-3.1.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm Hash digest
SHA256 3591a218e735d31806327742703676aa7f8c5f6e1b475b996ee644e71b4ee02d
MD5 318f29b6c5fd32309d312b16c95e83c3
BLAKE2b-256 428d738e322de2ec91921c72280380ae88bb727977267dc6f196730774ec6dcf

See more details on using hashes here.

File details

Details for the file scine_serenity_wrapper-3.1.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.

File metadata

File hashes

Hashes for scine_serenity_wrapper-3.1.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm Hash digest
SHA256 138a9acea8cd31d5e8db292a49a0a96347fc07de87c3e960d0dd781b57dbe23a
MD5 4376493de4ce126ad854de29c1db1b90
BLAKE2b-256 888f5df7161c5e16a603fc19d3c3539810340c2cb60e0503d9ddb51d67ead20b

See more details on using hashes here.

File details

Details for the file scine_serenity_wrapper-3.1.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.

File metadata

  • Download URL: scine_serenity_wrapper-3.1.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
  • Upload date:
  • Size: 76.8 MB
  • Tags: CPython 3.9, manylinux: glibc 2.17+ x86-64
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/3.8.0 pkginfo/1.8.2 readme-renderer/28.0 requests/2.25.0 requests-toolbelt/0.9.1 urllib3/1.26.2 tqdm/4.51.0 importlib-metadata/4.8.2 keyring/21.5.0 rfc3986/1.4.0 colorama/0.4.4 CPython/3.6.8

File hashes

Hashes for scine_serenity_wrapper-3.1.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm Hash digest
SHA256 1a942d9ee7ad1cb2b87c5450d82faae2154208563c8c9bbfc858dc3417991831
MD5 018f409b58247910ff85586779cf7c86
BLAKE2b-256 ebd768e50116176c40c6d29c327f870afe7a539c578bda01c2c2c5ec42a9565f

See more details on using hashes here.

File details

Details for the file scine_serenity_wrapper-3.1.0-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.

File metadata

  • Download URL: scine_serenity_wrapper-3.1.0-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
  • Upload date:
  • Size: 76.8 MB
  • Tags: CPython 3.8, manylinux: glibc 2.17+ x86-64
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/3.8.0 pkginfo/1.8.2 readme-renderer/28.0 requests/2.25.0 requests-toolbelt/0.9.1 urllib3/1.26.2 tqdm/4.51.0 importlib-metadata/4.8.2 keyring/21.5.0 rfc3986/1.4.0 colorama/0.4.4 CPython/3.6.8

File hashes

Hashes for scine_serenity_wrapper-3.1.0-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm Hash digest
SHA256 48e2e75e808c99a1f8a6e759102d5881f32fda2955bb7d3c2f4e3e7804333caa
MD5 a469605107342155178c5d51fd286e5b
BLAKE2b-256 5aeec79e7efd9c8aed1e063d76eabb914a4a861391521108438ac487960d96b5

See more details on using hashes here.

File details

Details for the file scine_serenity_wrapper-3.1.0-cp37-cp37m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.

File metadata

  • Download URL: scine_serenity_wrapper-3.1.0-cp37-cp37m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
  • Upload date:
  • Size: 76.8 MB
  • Tags: CPython 3.7m, manylinux: glibc 2.17+ x86-64
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/3.8.0 pkginfo/1.8.2 readme-renderer/28.0 requests/2.25.0 requests-toolbelt/0.9.1 urllib3/1.26.2 tqdm/4.51.0 importlib-metadata/4.8.2 keyring/21.5.0 rfc3986/1.4.0 colorama/0.4.4 CPython/3.6.8

File hashes

Hashes for scine_serenity_wrapper-3.1.0-cp37-cp37m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm Hash digest
SHA256 2800179a2382ab13a01b6814f44c33825911a30f6970f074f5cffb6f7aad82b0
MD5 5be1cb2da4cfc6db2eb8ec4439059c52
BLAKE2b-256 d0cc7d768e0e183fad0ccc6f015f1388e9ffb90c3e02f0bb5e8b1b8ee29f9115

See more details on using hashes here.

File details

Details for the file scine_serenity_wrapper-3.1.0-cp36-cp36m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.

File metadata

  • Download URL: scine_serenity_wrapper-3.1.0-cp36-cp36m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
  • Upload date:
  • Size: 76.8 MB
  • Tags: CPython 3.6m, manylinux: glibc 2.17+ x86-64
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/3.8.0 pkginfo/1.8.2 readme-renderer/28.0 requests/2.25.0 requests-toolbelt/0.9.1 urllib3/1.26.2 tqdm/4.51.0 importlib-metadata/4.8.2 keyring/21.5.0 rfc3986/1.4.0 colorama/0.4.4 CPython/3.6.8

File hashes

Hashes for scine_serenity_wrapper-3.1.0-cp36-cp36m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm Hash digest
SHA256 ce10a80ae89fecc03b581676d9b72d5d0e6e4a84f6280cc610df1c0e4b259dde
MD5 6f454c187624f9339fd66d00e4568f80
BLAKE2b-256 96b309abea585f60038994bdc472335bafc741fad65e1e3326c686ff6a7af2fd

See more details on using hashes here.

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page