mrchem

MultiResolution Chemistry

https://github.com/mrchemsoft/mrchem

Science Score: 49.0%

This score indicates how likely this project is to be science-related based on various indicators:

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CITATION.cff file
✓
codemeta.json file
Found codemeta.json file
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.zenodo.json file
Found .zenodo.json file
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DOI references
Found 3 DOI reference(s) in README
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Academic publication links
Links to: zenodo.org
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Committers with academic emails
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Institutional organization owner
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JOSS paper metadata
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Scientific vocabulary similarity
Low similarity (13.1%) to scientific vocabulary

Keywords

c-plus-plus chemistry computational-chemistry density-functional-theory multiwavelets physics python

Keywords from Contributors

gridding dft integral interactive standardization periodic-table network-simulation hacking embedded optim

Last synced: 6 months ago · JSON representation

Repository

MultiResolution Chemistry

Basic Info

Host: GitHub
Owner: MRChemSoft
License: lgpl-3.0
Language: C++
Default Branch: master
Homepage: https://mrchem.readthedocs.io
Size: 86.1 MB

Statistics

Stars: 34
Watchers: 8
Forks: 25
Open Issues: 26
Releases: 12

Topics

c-plus-plus chemistry computational-chemistry density-functional-theory multiwavelets physics python

Created almost 10 years ago · Last pushed 6 months ago

Metadata Files

Readme Changelog Contributing License Zenodo

MRChem is a numerical real-space code for molecular electronic structure calculations within the self-consistent field (SCF) approximations of quantum chemistry (Hartree-Fock and Density Functional Theory).

The code is being developed at the Hylleraas Centre for Quantum Molecular Sciences at UiT - The Arctic University of Norway.

Documentation: mrchem.readthedocs.io

Installation

For optimal performance it is recommended to build from source, as the packaged builds are quite generic without architecture specific optimizations.

From source

To build MRChem from source with MPI+OpenMP parallelization:

$ git clone https://github.com/MRChemSoft/mrchem.git
$ cd mrchem
$ ./setup --prefix=<install-dir> --omp --mpi --cxx=<mpi-compiler> <build-dir>
$ cd <build-dir>
$ make
$ make test
$ make install

All dependencies will be fetched at configure time, if not already available. For more information on different kinds of builds, see installation instructions.

Using Conda

To install MRChem in a Conda environment myenv:

$ conda create -n myenv
$ conda activate myenv
$ conda install -c conda-forge mrchem               # latest version (OpenMP only)
$ conda install -c conda-forge mrchem=1.0.0         # tagged version (OpenMP only)
$ conda install -c conda-forge mrchem=*=*openmpi*   # latest version (MPI+OpenMP)
$ conda install -c conda-forge mrchem=*=*mpich*     # latest version (MPI+OpenMP)

To list all available versions

$ conda search -c conda-forge mrchem

Using Spack

To install MRChem in a Spack environment myenv:

$ spack env create myenv
$ spack env activate myenv
$ spack install mrchem                              # latest version (MPI+OpenMP)
$ spack install mrchem @1.0.0                       # tagged version (MPI+OpenMP)
$ spack install mrchem -mpi                         # latest version (OpenMP only)

For information on available Spack builds:

$ spack info mrchem

Using EasyBuild

To install MRChem in an EasyBuild/Lmod environment (only MPI+OpenMP version available):

$ eb MRChem-<version>-<toolchain> --fetch
$ eb MRChem-<version>-<toolchain> --robot
$ module load MRChem/<version>-<toolchain>

See EasyBuild for available <versions> and <toolchains>.

Using Singularity

Singularity recipe files are provided under recipes/ for building local container images using the current state of the source. Requires Singularity >= v3.2 as well as sudo rights on the machine you are building on:

$ sudo singularity build <image_name>.sif recipes/Singularity.<variant>

Recipes are provided for a pure OpenMP build (recipes/Singularity.nompi) and one MPI+OpenMP version, using OpenMPI-4.0 (recipes/Singularity.openmpi4.0).

Official MRChem images can also be downloaded from the GitHub Container Registry.

Latest master version (here OpenMP variant):

$ singularity pull oras://ghcr.io/MRChemSoft/mrchem/mrchem_nompi:latest

Tagged version (here MRChem-v1.0.2 using OpenMPI-v4.0):

$ singularity pull oras://ghcr.io/MRChemSoft/mrchem/mrchem_openmpi4.0:v1.0.2

Note that the MPI image requires that a compatible MPI library is installed and available on the host. For information on how to launch the container:

$ singularity run-help mrchem-mpi.sif

Owner

Name: MRChem
Login: MRChemSoft
Kind: organization
Email: mrchemsoft@gmail.com

Website: mrchemsoft.no
Repositories: 14
Profile: https://github.com/MRChemSoft

GitHub Events

Total

Issues event: 4
Watch event: 5
Delete event: 2
Issue comment event: 38
Push event: 10
Pull request review comment event: 37
Pull request event: 22
Pull request review event: 46
Fork event: 2
Create event: 2

Last Year

Issues event: 4
Watch event: 5
Delete event: 2
Issue comment event: 38
Push event: 10
Pull request review comment event: 37
Pull request event: 22
Pull request review event: 46
Fork event: 2
Create event: 2

Committers

Last synced: 8 months ago

All Time

Total Commits: 2,751
Total Committers: 21
Avg Commits per committer: 131.0
Development Distribution Score (DDS): 0.423

Past Year

Commits: 187
Committers: 6
Avg Commits per committer: 31.167
Development Distribution Score (DDS): 0.096

Top Committers

Name	Email	Commits
Stig Rune Jensen	s**n@u**o	1,586
Luca Frediani	l**i@u**o	319
moritzgubler	m**r@g**m	239
gitpeterwind	p**d@m**o	208
Roberto Di Remigio	r**o@g**m	148
Gabriel	g**7@u**o	86
Radovan Bast	b****t	58
Magnar Bjorgve	m**r@g**m	37
Anders Brakestad	a**d@g**m	32
Anders Brakestad	a****d	10
Moritz Gubler	m**r@e**l	8
stig	s**g@c**r	4
Anders Brakestad	3****b	3
Gabriel Gerez	g**z@s**l	3
Gabriel Gerez	g**z@s**l	3
Roberto Di Remigio	r**o@u**o	2
dependabot[bot]	4****]	1
gitpeterwind	p**w@m**o	1
Stig Rune Jensen	s**n@g**o	1
Roberto Di Remigio	r**o@h**z	1
Niklas Göllmann	1****9	1

Committer Domains (Top 20 + Academic)

uit.no: 4 met.no: 2 hiyodori.xyz: 1 gmail.no: 1 cn-mem.cm.cluster: 1 e.email: 1

Issues and Pull Requests

Last synced: 6 months ago

All Time

Total issues: 39
Total pull requests: 124
Average time to close issues: about 2 months
Average time to close pull requests: 3 months
Total issue authors: 11
Total pull request authors: 13
Average comments per issue: 2.85
Average comments per pull request: 3.52
Merged pull requests: 99
Bot issues: 0
Bot pull requests: 0

Past Year

Issues: 5
Pull requests: 17
Average time to close issues: 3 months
Average time to close pull requests: 21 days
Issue authors: 3
Pull request authors: 6
Average comments per issue: 1.0
Average comments per pull request: 1.76
Merged pull requests: 11
Bot issues: 0
Bot pull requests: 0

View more stats

Top Authors

Issue Authors

susilehtola (11)
stigrj (11)
Gabrielgerez (6)
moritzgubler (2)
msnik1999 (2)
Brakjen (1)
yurivict (1)
robertodr (1)
lratcliff (1)
Tirtho13 (1)
sanshar (1)

Pull Request Authors

stigrj (47)
Gabrielgerez (22)
robertodr (17)
gitpeterwind (16)
moritzgubler (10)
Brakjen (9)
ilfreddy (7)
bjorgve (3)
lratcliff (2)
msnik1999 (2)
Christian48596 (1)
hugoastrom (1)
susilehtola (1)

Top Labels

Issue Labels

bug (11) enhancement (4) docs (1) discussion (1) good-first-pr (1)

Pull Request Labels

bugfix (4) feature (4) WIP (3) enhancement (1)

Packages

Total packages: 3
Total downloads: unknown

Total dependent packages: 0
(may contain duplicates)
Total dependent repositories: 0
(may contain duplicates)
Total versions: 34

proxy.golang.org: github.com/MRChemSoft/mrchem

Documentation: https://pkg.go.dev/github.com/MRChemSoft/mrchem#section-documentation
License: lgpl-3.0
Latest release: v1.1.4
published about 2 years ago

Versions: 15
Dependent Packages: 0
Dependent Repositories: 0

Rankings

Dependent packages count: 5.5%

Average: 5.7%

Dependent repos count: 5.9%

Last synced: 6 months ago

proxy.golang.org: github.com/mrchemsoft/mrchem

Documentation: https://pkg.go.dev/github.com/mrchemsoft/mrchem#section-documentation
License: lgpl-3.0
Latest release: v1.1.4
published about 2 years ago

Versions: 15
Dependent Packages: 0
Dependent Repositories: 0

Rankings

Dependent packages count: 5.5%

Average: 5.7%

Dependent repos count: 5.9%

Last synced: 6 months ago

conda-forge.org: mrchem

Homepage: https://github.com/MRChemSoft/mrchem
License: LGPL-3.0-or-later
Latest release: 1.1.0
published over 3 years ago

Versions: 4
Dependent Packages: 0
Dependent Repositories: 0

Rankings

Dependent repos count: 34.0%

Forks count: 37.3%

Average: 41.8%

Stargazers count: 44.6%

Dependent packages count: 51.2%

Last synced: 6 months ago

Dependencies

.github/workflows/build-containers.yml actions

actions/checkout v2 composite

.github/workflows/build-test.yml actions

actions/cache v1 composite
actions/checkout v2 composite
conda-incubator/setup-miniconda v2 composite

.github/workflows/code-coverage.yml actions

actions/checkout v2 composite
codecov/codecov-action v1 composite
conda-incubator/setup-miniconda v2 composite

Pipfile pypi

Pygments * develop
Sphinx >=2.0 develop
breathe * develop
parselglossy >=0.8 develop
pyyaml * develop
qcelemental <= 0.24.0 develop
recommonmark * develop
ruamel * develop
sphinx_rtd_theme * develop
sphinxcontrib-bibtex * develop
yapf * develop

doc/requirements.txt pypi

Sphinx >=2.0
breathe *
recommonmark *
sphinx_rtd_theme *
sphinxcontrib-bibtex ==1.0.0

recipes/requirements.txt pypi

hpccm *

mrchem

Science Score: 49.0%

Keywords

Keywords from Contributors

Repository

Basic Info

Statistics

Topics

Metadata Files

README.md

Documentation: mrchem.readthedocs.io

Installation

From source

Using Conda

Using Spack

Using EasyBuild

Using Singularity

Owner

GitHub Events

Total

Last Year

Committers

All Time

Past Year

Top Committers

Committer Domains (Top 20 + Academic)

Issues and Pull Requests

All Time

Past Year

Top Authors

Issue Authors

Pull Request Authors

Top Labels

Issue Labels

Pull Request Labels

Packages

proxy.golang.org: github.com/MRChemSoft/mrchem

Rankings

proxy.golang.org: github.com/mrchemsoft/mrchem

Rankings

conda-forge.org: mrchem

Rankings

Dependencies