xtb

Semiempirical Extended Tight-Binding Program Package

https://github.com/grimme-lab/xtb

Science Score: 57.0%

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

○
CITATION.cff file
✓
codemeta.json file
Found codemeta.json file
✓
.zenodo.json file
Found .zenodo.json file
✓
DOI references
Found 67 DOI reference(s) in README
○
Academic publication links
✓
Committers with academic emails
6 of 32 committers (18.8%) from academic institutions
✓
Institutional organization owner
Organization grimme-lab has institutional domain (www.chemie.uni-bonn.de)
○
JOSS paper metadata
○
Scientific vocabulary similarity
Low similarity (18.4%) to scientific vocabulary

Keywords

atomistic-simulations computational-chemistry force-field quantum-chemistry tight-binding

Last synced: 6 months ago · JSON representation

Repository

Semiempirical Extended Tight-Binding Program Package

Basic Info

Host: GitHub
Owner: grimme-lab
License: lgpl-3.0
Language: Fortran
Default Branch: main
Homepage: https://xtb-docs.readthedocs.io/
Size: 5.46 MB

Statistics

Stars: 677
Watchers: 31
Forks: 168
Open Issues: 143
Releases: 18

Topics

atomistic-simulations computational-chemistry force-field quantum-chemistry tight-binding

Created over 6 years ago · Last pushed 7 months ago

Metadata Files

Readme Contributing License Zenodo

Semiempirical Extended Tight-Binding Program Package

This is the official repository of the xtb program package developed by the Grimme group in Bonn.

Installation

Statically linked binaries (Intel Compiler) can be found at the latest release page, a version for Linux (Intel 18.0.2, GLIBC 2.19) and Windows (Intel 2022) is provided. The xtb program and library are packaged on conda-forge for Linux (x86_64, aarch64, ppc64le) and MacOS (x86_64, arm64). For homebrew users a custom tap is available at grimme-lab/homebrew-qc providing prebuilt MacOS/x86_64 binaries, for MacOS/arm64 binaries will be compiled on installation automatically.

Bleeding edge releases (Linux only) of the latest source from this repository are available on the continuous release tag.

This projects supports two build systems, meson and CMake. A short guide on the usage of each is given here, follow the linked instructions for a more detailed information (meson guide, CMake guide).

Compilers: 1. ifort(<=2021.10.0), icc(<=2021.10.0) 2. gfortran, gcc 3. ifx, icx (some versions may not work)

Meson

Using meson as build system requires you to install a fairly new version like 0.62 or newer (except 1.8.0). To use the default backend of meson you have to install ninja version 1.7 or newer.

bash export FC=ifort CC=icc meson setup build --buildtype release --optimization 2 -Dfortran_link_args="-qopenmp" ninja -C build test

[!IMPORTANT] Compilation with meson on macOS differs slightly from the protocol for Linux-based systems. Different BLAS libraries can lead to deviating results in rare cases – please stick to the following instructions.

Setting up meson on macOS

#### Compiling with meson on macOS 1. **Use Homebrew for Package Management**: Install dependencies like `gcc`, `gfortran`, and `openblas` using Homebrew. [Further information](https://brew.sh/) on how to setup `brew`. Example: ```bash brew install gcc gfortran openblas ``` 2. **meson setup call with appropriate environment variables**: Use the following adapted `meson setup` call to compile `xtb` on macOS. Obviously, the paths to the libraries might differ on your system. ```bash LDFLAGS="-L/opt/homebrew/opt/openblas/lib" CPPFLAGS="-I/opt/homebrew/opt/openblas/include" FC=gfortran-14 CC=gcc-14 meson setup _build --buildtype release -Dlapack=openblas ```

Make sure the testsuite is running without errors.

To install the xtb binaries to /usr/local use (might require sudo)

bash ninja -C build install

For more information on the build with meson see the instructions here.

CMake

The CMake build system requires both make and CMake to be installed, the latter has to be version 3.9 or newer.

Building xtb with CMake works with the following chain of commands:

bash cmake -B build -DCMAKE_BUILD_TYPE=Release make -C build make -C build test

To install the xtb binaries to /usr/local use (might require sudo)

bash make -C build install

For more detailed information on the build with CMake see the instructions here.

Conda

Installing xtb from the conda-forge channel can be achieved by adding conda-forge to your channels with:

conda config --add channels conda-forge

Once the conda-forge channel has been enabled, xtb can be installed with:

conda install xtb

It is possible to list all of the versions of xtb available on your platform with:

conda search xtb --channel conda-forge

Documentation

The xtb documentation is hosted at read-the-docs.

Contributing

Please read our contributing guidelines before contributing to this project.

Contributors

We are developing this program to make our research possible. Many of the features that xtb has today have been added because there was a dire need for them and we had many contributors who made these features reality:

P. Atkinson (@patrickatkinson)
C. Bannwarth (@cbannwarth)
F. Bohle (@fabothch)
G. Brandenburg (@gbrandenburg)
E. Caldeweyher (@f3rmion)
M. Checinski
S. Dohm (@thch-dohm)
S. Ehlert (@awvwgk)
S. Ehrlich
I. Gerasimov (@foxtran)
S. Grimme (@stefangrimme)
C. Hölzer (@hoelzerC)
A. Katbashev (@Albkat)
J. Koopman (@JayTheDog)
C. Lavinge (@clavigne)
S. Lehtola (@susilehtola)
F. März
M. Müller (@marcelmbn)
F. Musil (@felixmusil)
H. Neugebauer (@haneug)
J. Pisarek
C. Plett (@cplett)
P. Pracht (@pprcht)
F. Pultar (@pultar)
J. Seibert (@liljay42)
P. Shushkov
S. Spicher (@sespic)
M. Stahn (@MtoLStoN)
M. Steiner (@steinmig)
T. Strunk (@timostrunk)
J. Stückrath (@jbstueckrath)
T. Rose (@Thomas3R)
J. Unsleber (@nabbelbabbel)

Contributors are listed in alphabetical order. Some contributions predate the GitHub release of this project and are not visible in the repository commit history. For the contributor data from the commit history since then look here.

Citations

General Reference to xtb and the implemented GFN methods: - C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493

for GFN-xTB: - S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 - C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 - P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1

for GFN-FF: - S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665–15673 DOI: 10.1002/anie.202004239

for PTB: - S. Grimme, M. Müller, A. Hansen, J. Chem. Phys. 2023, 158, 124111. DOI: 10.1063/5.0137838

for GBSA and ALPB implicit solvation: - S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261 DOI: 10.1021/acs.jctc.1c00471

for ddCOSMO and CPCM-X implicit solvation: - M.Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, 2023, XX, XXX-XXX DOI: 10.1021/acs.jpca.3c04382

for DFT-D4: - E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 - E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 - E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys., 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A

for sTDA-xTB: - S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605

in the mass-spec context: - V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b - J. Koopman and S. Grimme, ACS Omega, 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 - J. Koopman and S. Grimme, J. Am. Soc. Mass Spectrom., 2021, 32, 7, 1735-1751. DOI: 10.1021/jasms.1c00098

for metadynamics refer to: - S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862. DOI: 10.1021/acs.jctc.9b00143

for SPH calculations refer to: - S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701–1714. DOI: 10.1021/acs.jctc.0c01306

for ONIOM refer to: - C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E

All references are available in bibtex format.

License

xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

xtb is distributed in the hope that it will be useful, but without any warranty; without even the implied warranty of merchantability or fitness for a particular purpose. See the GNU Lesser General Public License for more details.

Unless you explicitly state otherwise, any contribution intentionally submitted for inclusion in xtb by you, as defined in the GNU Lesser General Public license, shall be licensed as above, without any additional terms or conditions.

Owner

Name: Grimme lab
Login: grimme-lab
Kind: organization
Email: xtb@thch.uni-bonn.de
Location: University of Bonn

Website: https://www.chemie.uni-bonn.de/grimme/de
Twitter: GrimmeLab
Repositories: 53
Profile: https://github.com/grimme-lab

Quantum chemistry software - Made in Bonn.

Committers

Last synced: almost 3 years ago

All Time

Total Commits: 363
Total Committers: 32
Avg Commits per committer: 11.344
Development Distribution Score (DDS): 0.289

Past Year

Commits: 55
Committers: 11
Avg Commits per committer: 5.0
Development Distribution Score (DDS): 0.691

Top Committers

Name	Email	Commits
Sebastian Ehlert	2**k@u**m	258
Marcel Stahn	7**N@u**m	23
Sebastian Spicher	4**c@u**m	12
Christoph Plett	8**t@u**m	9
Thomas3R	3**R@u**m	7
albert	9**t@u**m	7
Hagen Neugebauer	3**g@u**m	5
Philipp Pracht	4**t@u**m	5
Jeroen Koopman	4**g@u**m	4
Susi Lehtola	s**a@a**i	4
Susi Lehtola	s**a@g**m	3
Ty Balduf	3**f@u**m	3
Cyrille Lavigne	c**e@c**a	2
Marcel Mueller	6**n@u**m	2
hoelzerC	5**C@u**m	2
Eike Caldeweyher	4**n@u**m	1
Eisuke Kawashima	e**m@u**m	1
Felix Pultar	8**r@u**m	1
FulgurIgor	3**r@u**m	1
cbannwarth	4**h@u**m	1
Jan Unsleber	j**r@p**h	1
Jan Unsleber	j**r@g**m	1
Jordy-prog	5**g@u**m	1
Marcel Mueller	m**l@m**e	1
demonic-daisy	7**y@u**m	1
felixmusil	f**l@e**h	1
physbean	m**l@m**y	1
timostrunk	t**k@u**m	1
patrickatkinson	p**9@m**k	1
liljay42	2**2@u**m	1
and 2 more...

Committer Domains (Top 20 + Academic)

phys.chem.ethz.ch: 2 my.bristol.ac.uk: 1 marshall.family: 1 epfl.ch: 1 mm.thch.uni-bonn.de: 1 chem.utoronto.ca: 1 alumni.helsinki.fi: 1

Issues and Pull Requests

Last synced: 6 months ago

All Time

Total issues: 341
Total pull requests: 251
Average time to close issues: 11 months
Average time to close pull requests: about 1 month
Total issue authors: 188
Total pull request authors: 31
Average comments per issue: 2.29
Average comments per pull request: 1.08
Merged pull requests: 195
Bot issues: 0
Bot pull requests: 1

Past Year

Issues: 102
Pull requests: 109
Average time to close issues: about 1 month
Average time to close pull requests: 8 days
Issue authors: 59
Pull request authors: 16
Average comments per issue: 1.24
Average comments per pull request: 1.48
Merged pull requests: 72
Bot issues: 0
Bot pull requests: 1

View more stats

Top Authors

Issue Authors

foxtran (21)
TyBalduf (15)
jevandezande (8)
awvwgk (8)
OkKakao (7)
Andrew-S-Rosen (7)
xiki-tempula (7)
sbembenek18 (6)
corinwagen (6)
nielskm (5)
aizvorski (4)
gasevic (4)
TimoSommer (4)
icamps (4)
marcelmbn (4)

Pull Request Authors

foxtran (68)
Albkat (66)
Thomas3R (32)
marcelmbn (31)
MtoLStoN (21)
cplett (18)
TyBalduf (12)
haneug (6)
awvwgk (5)
gorges97 (5)
lukaswittmann (5)
demonic-daisy (4)
thfroitzheim (4)
pultar (4)
susilehtola (3)

Top Labels

Issue Labels

unconfirmed (121) bug (44) enhancement (34) support (29) build (25) method: GFN-FF (16) documentation (15) method: xTB (14) stale (10) easy to fix (6) method: ALPB (5) C-API (4) platform: Windows (4) library: tblite (4) driver: optimization (4) driver: hessian (3) external (3) method: CPCM-X (3) duplicate (3) subprogram (2) help wanted (2) unlikely (2) method: GFN0 (2) method: PBC (2) library: mctc-lib (1) library: dftd4 (1) refactor (1) method: ONIOM (1) method: aiSS (1) platform: MacOS (1)

Pull Request Labels

enhancement (21) bug (18) build (11) refactor (9) method: PTB (7) documentation (6) method: GFN-FF (5) formatting (4) library: tblite (4) easy to fix (4) unlikely (2) driver: hessian (2) method: CEH (2) library: dftd4 (2) dependencies (2) driver: optimization (2) Pipeline (2) method: xTB (1) unconfirmed (1) parallel (1)

Packages

Total packages: 1
Total downloads: unknown

Total dependent packages: 4
Total dependent repositories: 10
Total versions: 9

conda-forge.org: xtb

Homepage: https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/xtb
License: LGPL-3.0-or-later
Latest release: 6.5.1
published over 3 years ago

Versions: 9
Dependent Packages: 4
Dependent Repositories: 10

Rankings

Dependent repos count: 11.1%

Dependent packages count: 12.5%

Average: 15.1%

Forks count: 17.2%

Stargazers count: 19.7%

Last synced: 6 months ago

Dependencies

.github/workflows/fortran-build.yml actions

actions/checkout v2 composite
actions/download-artifact v2 composite
actions/setup-python v1 composite
actions/upload-artifact v2 composite
msys2/setup-msys2 v2 composite

xtb

Science Score: 57.0%

Keywords

Repository

Basic Info

Statistics

Topics

Metadata Files

README.md

Semiempirical Extended Tight-Binding Program Package

Installation

Meson

CMake

Conda

Documentation

Contributing

Contributors

Citations

License

Owner

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

conda-forge.org: xtb

Rankings

Dependencies