science/py-qcengine 0.51.0_2 FreeBSD

Quantum chemistry program executor and IO standardizer (QCSchema)

System: FreeBSD
Repository: FreeBSD ports
Maintainer: [email protected]
Last update: 2026-10-02
Commit: bba96c42a2
License: BSD3CLAUSE
Categories: science, python
Package size: 714.6 KiB, 4928.0 KiB installed

Description

Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry.

Currently available compute backends for single results are: * Quantum Chemistry: * Psi4 * AI Evaluation: * TorchANI * Molecular Mechanics: * RDKit

In the other systems

System	Port	Version
FreeBSD	science/py-qcengine	0.51.0_2
DragonFly	science/py-qcengine	0.30.0_2

System

Port

Version

FreeBSD

science/py-qcengine

0.51.0_2

DragonFly

science/py-qcengine

0.30.0_2

Install

Binary package:

pkg install py312-qcengine

From the ports tree:

cd /usr/ports/science/py-qcengine/ && make install clean

To depend on this port in another port's Makefile:

RUN_DEPENDS=	py312-qcengine>0:science/py-qcengine

Packages

The version each package repository carries. “-” means the repository builds no package of it, “n/a” that there is no such repository.

Repository	aarch64	amd64	armv6	armv7	i386
FreeBSD:14:latest	0.51.0_2	0.51.0_2	-	0.30.0_2	0.51.0_2
FreeBSD:14:quarterly	0.51.0_2	0.51.0_2	n/a	0.30.0_2	0.51.0_2
FreeBSD:15:latest	0.51.0_2	0.51.0_2	n/a	0.30.0_2	0.30.0_2
FreeBSD:15:quarterly	0.51.0_2	0.51.0_2	n/a	n/a	n/a
FreeBSD:16:latest	0.51.0_2	0.51.0_2	n/a	n/a	n/a
FreeBSD:16:quarterly	n/a	n/a	n/a	n/a	n/a

Repository

aarch64

amd64

armv6

armv7

i386

FreeBSD:14:latest

0.51.0_2

0.30.0_2

0.51.0_2

FreeBSD:14:quarterly

0.51.0_2

n/a

0.30.0_2

0.51.0_2

FreeBSD:15:latest

0.51.0_2

n/a

0.30.0_2

FreeBSD:15:quarterly

0.51.0_2

n/a

FreeBSD:16:latest

0.51.0_2

n/a

FreeBSD:16:quarterly

n/a

Dependencies

As this port's Makefile names them.

Build 3

${PYTHON_PKGNAMEPREFIX}setuptools>=63.1.0 : devel/py-setuptools
${PYTHON_PKGNAMEPREFIX}setuptools-scm>=8.0 : devel/py-setuptools-scm
${PYTHON_PKGNAMEPREFIX}wheel>0 : devel/py-wheel

Runtime 7

${PYTHON_PKGNAMEPREFIX}py-cpuinfo2>0 : sysutils/py-py-cpuinfo2
${PYTHON_PKGNAMEPREFIX}psutil>0 : sysutils/py-psutil
${PYTHON_PKGNAMEPREFIX}pydantic2>=2.11 : devel/py-pydantic2
${PYTHON_PKGNAMEPREFIX}pydantic-settings>0 : devel/py-pydantic-settings
${PYTHON_PKGNAMEPREFIX}packaging>0 : devel/py-packaging
${PYTHON_PKGNAMEPREFIX}qcelemental>=0.50.0 : science/py-qcelemental
${PYTHON_PKGNAMEPREFIX}pyyaml>=0 : devel/py-pyyaml

Test 16

${PYTHON_PKGNAMEPREFIX}pytest>0 : devel/py-pytest
dftd3 : science/dftd3
dftd4 : science/dftd4
mctc-gcp : science/gcp
mopac : science/mopac
mp2d : science/mp2d
mrchem : science/py-mrchem
nwchem : science/nwchem
psi4 : science/psi4
rdkit>0 : science/rdkit
s-dftd3 : science/simple-dftd3
xtb : science/xtb
${PYTHON_PKGNAMEPREFIX}dftd4>0 : science/py-dftd4
${PYTHON_PKGNAMEPREFIX}msgpack>0 : devel/py-msgpack
${PYTHON_PKGNAMEPREFIX}pyberny>0 : science/py-pyberny
${PYTHON_PKGNAMEPREFIX}geometric>0 : science/py-geometric

The full lists below include those, and their dependencies in turn.

Build dependencies 17

Run dependencies 305

The first 100 are listed.

Required by 2

Configuration

No options to configure.

USES: python
Service scripts: none

Files

distinfo 1

File	Size	SHA256
qcengine-0.51.0.tar.gz	394272	23a122d132329585a8add8cd023d305c0c4c1f5032bf8a7ab22273e05d7c4c0d

File

Size

SHA256

qcengine-0.51.0.tar.gz

394272

23a122d132329585a8add8cd023d305c0c4c1f5032bf8a7ab22273e05d7c4c0d

Master sites 1

PYPI

Commit history 3

Date Commit Credits Log message

Date	Commit	Credits	Log message
2026-10-02	`bba96c42a2`	Yuri Victorovich	science/rdkit: update 2025_09_2 → 2026.03.6 also: - fixed many tests and upstreamed fixes (their testsuite is in a disarray, we shouldn't really be fixing people's tests, but anyways) - discovered and fixed wrong clang detection in the code, reported upstream - fixed wrongfully excluded code that caused plist issues - fixed compiler crash on 16 (by using llvm:23)
2026-09-16	`9845f5db55`	Yuri Victorovich	sysutils/py-py-cpuinfo: remove in favor of sysutils/py-py-cpuinfo2
2026-09-14	`02e154918e`	Yuri Victorovich	science/py-qcengine: update 0.50.0 → 0.51.0

2026-10-02

bba96c42a2

Yuri Victorovich

science/rdkit: update 2025_09_2 → 2026.03.6

also: - fixed many tests and upstreamed fixes (their testsuite is in a disarray, we shouldn't really be fixing people's tests, but anyways) - discovered and fixed wrong clang detection in the code, reported upstream - fixed wrongfully excluded code that caused plist issues - fixed compiler crash on 16 (by using llvm:23)

2026-09-16 9845f5db55 Yuri Victorovich sysutils/py-py-cpuinfo: remove in favor of sysutils/py-py-cpuinfo2

2026-09-14 02e154918e Yuri Victorovich science/py-qcengine: update 0.50.0 → 0.51.0