science/py-molsym 1.3.0 FreeBSD

Molecular symmetry detection and SALC construction

System: FreeBSD
Repository: FreeBSD ports
Maintainer: [email protected]
Port added: 2026-10-24
Last update: 2026-10-24
Commit: b98a5a3717
License: MIT
Categories: science, python

Description

MolSym is a program for molecular point group detection, symmetry operations, character tables, and the construction of symmetry-adapted linear combinations (SALCs) of internal coordinates and Cartesian displacements.

Version history 1

1.3.0 2026-10-24 b98a5a3717

Upstream's version as each commit to the port's Makefile set it, or as this site first saw it in the system's packages; the tree's own revisions are not versions here.

Install

Binary package:

pkg install py312-molsym

From the ports tree:

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

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

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

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

FreeBSD:14:quarterly

n/a

FreeBSD:15:latest

n/a

FreeBSD:15:quarterly

n/a

FreeBSD:16:latest

n/a

FreeBSD:16:quarterly

n/a

Dependency graph

Ports that need it on the left, what it needs to run on the right; at most 8 of each. "Dependencies" below lists them all.

graph LR
  me["science/py-molsym"]
  u0["science/py-pyberny"] --> me
  me --> d0["archivers/liblz4"]
  me --> d1["archivers/zstd"]
  me --> d2["devel/binutils"]
  me --> d3["devel/gettext-runtime"]
  me --> d4["devel/libffi"]
  me --> d5["devel/readline"]
  me --> d6["lang/gcc14"]
  me --> d7["lang/python312"]
  me -.-> dmore(["8 more"])
  classDef this fill:#ab2b28,color:#ffffff,stroke:#ab2b28
  class me this

Dependencies

As this port's Makefile names them.

Build 3

${PYTHON_PKGNAMEPREFIX}setuptools>=63.1.0 : devel/py-setuptools
${PYTHON_PKGNAMEPREFIX}setuptools-scm>=8 : devel/py-setuptools-scm
${PYTHON_PKGNAMEPREFIX}wheel>0 : devel/py-wheel

Runtime 1

${PYTHON_PKGNAMEPREFIX}numpy>=1.23.4 : math/py-numpy

Test 1

${PYTHON_PKGNAMEPREFIX}qcelemental>=0.50.0 : science/py-qcelemental

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

Build dependencies 17

Run dependencies 16

Required by 1

science/py-pyberny

Configuration

No options to configure.

USES: python
Service scripts: none

Files

distinfo 1

File

Size

SHA256

molsym-1.3.0.tar.gz

1.487631e+06

0df70ec3b0d7804e98808c6d6d7cd4a6b2239ef81acfb9faf3e549996811a833

Master sites 1

PYPI

Commit history 1

Date Commit Credits Log message

2026-10-24

b98a5a3717

Yuri Victorovich

science/py-molsym: New port: Molecular symmetry detection and SALC construction

Approved by: no need for approval according to bapt@