science/py-qcelemental 0.51.2 FreeBSD

Essentials for quantum chemistry

System: FreeBSD
Repository: FreeBSD ports
Maintainer: [email protected]
Last update: 2026-10-11
Commit: 5edb7aef93
License: BSD3CLAUSE
Categories: science, python
Package size: 653.0 KiB, 4321.4 KiB installed

Description

QCElemental is a resource module for quantum chemistry containing physical constants and periodic table data from NIST and molecule handlers.

Periodic Table and Physical Constants data are pulled from NIST srd144 and srd121, respectively (details) in a renewable manner (class around NIST-published JSON file).

This project also contains a generator, validator, and translator for Molecule QCSchema.

In the other systems

System

Port

Version

FreeBSD

science/py-qcelemental

0.51.2

DragonFly

science/py-qcelemental

0.28.0

HardenedBSD

science/py-qcelemental

0.51.1

GhostBSD

science/py-qcelemental

0.51.1

Install

Binary package:

pkg install py312-qcelemental

From the ports tree:

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

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

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

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	0.51.1	0.51.2	-	0.28.0	0.51.2
FreeBSD:14:quarterly	0.51.1	0.51.1	n/a	0.28.0	0.51.1
FreeBSD:15:latest	0.51.2	0.51.2	n/a	0.28.0	0.28.0
FreeBSD:15:quarterly	0.51.1	0.51.1	n/a	n/a	n/a
FreeBSD:16:latest	0.51.1	0.51.2	n/a	n/a	n/a
FreeBSD:16:quarterly	n/a	n/a	n/a	n/a	n/a

Dependencies

As this port's Makefile names them.

Build 3

${PYTHON_PKGNAMEPREFIX}setuptools>=61.0 : devel/py-setuptools
${PYTHON_PKGNAMEPREFIX}setuptools-scm>=8.0 : devel/py-setuptools-scm
${PYTHON_PKGNAMEPREFIX}wheel>0 : devel/py-wheel

Runtime 9

${PYTHON_PKGNAMEPREFIX}numpy>=2.3.3 : math/py-numpy
${PYTHON_PKGNAMEPREFIX}pint>=0.24 : devel/py-pint
${PYTHON_PKGNAMEPREFIX}pydantic2>=2.11 : devel/py-pydantic2
${PYTHON_PKGNAMEPREFIX}networkx>0 : math/py-networkx
${PYTHON_PKGNAMEPREFIX}scipy>=1.9.0 : science/py-scipy
${PYTHON_PKGNAMEPREFIX}jsonschema>0 : devel/py-jsonschema
${PYTHON_PKGNAMEPREFIX}msgpack>0 : devel/py-msgpack
${PYTHON_PKGNAMEPREFIX}ipykernel>0 : devel/py-ipykernel
${PYTHON_PKGNAMEPREFIX}nglview>=3.0.3 : science/py-nglview

Test 3

${PYTHON_PKGNAMEPREFIX}pytest>=4.0.0 : devel/py-pytest
${PYTHON_PKGNAMEPREFIX}pytest-cov>0 : devel/py-pytest-cov
${PYTHON_PKGNAMEPREFIX}py3Dmol>0 : science/py-py3Dmol

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

Build dependencies 17

Run dependencies 300

The first 100 are listed.

Required by 4

Configuration

No options to configure.

USES: python
Service scripts: none

Files

distinfo 1

File

Size

SHA256

qcelemental-0.51.2.tar.gz

9.082226e+06

8558f304df08ce400958e6ae6d632e43ef61ccca463c9e8df4f265b4a6195e79

Master sites 1

PYPI

Commit history 3

Date Commit Credits Log message

2026-10-11 5edb7aef93 Yuri Victorovich science/py-qcelemental: update 0.51.1 → 0.51.2

2026-09-13 70d63b324e Yuri Victorovich science/py-qcelemental: update 0.50.4 → 0.51.1

2026-07-24 290ff79414 Yuri Victorovich science/py-qcelemental: update 0.50.3 → 0.50.4