Port details |
- py-pymatgen Python Materials Genomics is a robust materials analysis code
- 2024.11.13 science =2 2022.7.19_1Version of this port present on the latest quarterly branch.
- Maintainer: yuri@FreeBSD.org
- Port Added: 2018-06-15 23:49:49
- Last Update: 2024-11-15 09:20:24
- Commit Hash: 8a8942b
- People watching this port, also watch:: jdictionary, py311-Automat, py311-python-gdsii, py39-PyOpenGL, p5-Sane
- Also Listed In: python
- License: MIT
- WWW:
- https://pymatgen.org/
- https://github.com/materialsproject/pymatgen
- Description:
- Pymatgen (Python Materials Genomics) is a robust, open-source Python library
for materials analysis. These are some of the main features:
* Highly flexible classes for the representation of Element, Site, Molecule,
Structure objects.
* Extensive input/output support, including support for VASP
(http://cms.mpi.univie.ac.at/vasp/), ABINIT (http://www.abinit.org/), CIF,
Gaussian, XYZ, and many other file formats.
* Powerful analysis tools, including generation of phase diagrams, Pourbaix
diagrams, diffusion analyses, reactions, etc.
* Electronic structure analyses, such as density of states and band structure.
* Integration with the Materials Project REST API, Crystallography Open
Database.
- ¦ ¦ ¦ ¦
- Manual pages:
- FreshPorts has no man page information for this port.
- pkg-plist: as obtained via:
make generate-plist - There is no configure plist information for this port.
- Dependency lines:
-
- ${PYTHON_PKGNAMEPREFIX}pymatgen>0:science/py-pymatgen@${PY_FLAVOR}
- To install the port:
- cd /usr/ports/science/py-pymatgen/ && make install clean
- To add the package, run one of these commands:
- pkg install science/py-pymatgen
- pkg install py311-pymatgen
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above. NOTE: This is a Python port. Instead of py311-pymatgen listed in the above command, you can pick from the names under the Packages section.- PKGNAME: py311-pymatgen
- Package flavors (<flavor>: <package>)
- distinfo:
- TIMESTAMP = 1731622067
SHA256 (materialsproject-pymatgen-v2024.11.13_GH0.tar.gz) = b780cc395007f5793d1823d4b0b83ed99cfec10d4834bb8e640e92c65627dbe5
SIZE (materialsproject-pymatgen-v2024.11.13_GH0.tar.gz) = 262224927
Packages (timestamps in pop-ups are UTC):
- Dependencies
- NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
- Build dependencies:
-
- py311-numpy>=1.16,1<1.27,1 : math/py-numpy@py311
- py311-wheel>0 : devel/py-wheel@py311
- cython-3.11 : lang/cython@py311
- python3.11 : lang/python311
- py311-build>=0 : devel/py-build@py311
- py311-installer>=0 : devel/py-installer@py311
- Test dependencies:
-
- py311-pybtex>0 : textproc/py-pybtex@py311
- py311-pytest>=7,1 : devel/py-pytest@py311
- python3.11 : lang/python311
- Runtime dependencies:
-
- py311-beautifulsoup>0 : www/py-beautifulsoup@py311
- py311-joblib>=1 : devel/py-joblib@py311
- py311-matplotlib>=3.8 : math/py-matplotlib@py311
- py311-monty>=2024.10.21 : devel/py-monty@py311
- py311-networkx>=2.7 : math/py-networkx@py311
- py311-numpy>=1.16,1<1.27,1 : math/py-numpy@py311
- py311-palettable>=3.3.3 : misc/py-palettable@py311
- py311-pandas>=2 : math/py-pandas@py311
- py311-plotly>=4.5.0 : graphics/py-plotly@py311
- py311-pybtex>=0.24.0 : textproc/py-pybtex@py311
- py311-requests>=2.32 : www/py-requests@py311
- py311-ruamel.yaml>=0.17.0 : devel/py-ruamel.yaml@py311
- py311-scipy>=1.13.0 : science/py-scipy@py311
- py311-scipy>=1.14.1 : science/py-scipy@py311
- py311-spglib>=2.5.0 : science/py-spglib@py311
- py311-sympy>=1.3 : math/py-sympy@py311
- py311-tabulate>=0.9 : devel/py-tabulate@py311
- py311-tqdm>=4.60 : misc/py-tqdm@py311
- py311-uncertainties>=3.1.4 : math/py-uncertainties@py311
- python3.11 : lang/python311
- This port is required by:
- for Build
-
- science/py-kpLib
- for Run
-
- science/py-abipy
- science/py-kpLib
- science/py-mp-api
- science/py-mpcontribs-client
- science/py-pymatgen-analysis-alloys
Configuration Options:
- No options to configure
- Options name:
- science_py-pymatgen
- USES:
- compiler:c++11-lang python
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
|
Commit History - (may be incomplete: for full details, see links to repositories near top of page) |
Commit | Credits | Log message |
2024.11.13 15 Nov 2024 09:20:24 |
Yuri Victorovich (yuri) |
science/py-pymatgen: update 2022.7.19 → 2024.11.13 |
2022.7.19_1 09 Mar 2024 15:21:48 |
Po-Chuan Hsieh (sunpoet) |
science/py-pymatgen: Convert to USE_PYTHON=pytest
Approved by: portmgr (blanket)
With hat: python |
2022.7.19_1 27 Jun 2023 19:34:34 |
Rene Ladan (rene) |
all: remove explicit versions in USES=python for "3.x+"
The logic in USES=python will automatically convert this to 3.8+ by
itself.
Adjust two ports that only had Python 3.7 mentioned but build fine
on Python 3.8 too.
finance/quickfix: mark BROKEN with PYTHON
libtool: compile: c++ -DHAVE_CONFIG_H -I. -I../.. -I -I. -I.. -I../.. -I../C++
-DLIBICONV_PLUG -DPYTHON_MAJOR_VERSION=3 -Wno-unused-variable
-Wno-maybe-uninitialized -O2 -pipe -DLIBICONV_PLUG -fstack-protector-strong
-fno-strict-aliasing -DLIBICONV_PLUG -Wall -ansi
-Wno-unused-command-line-argument -Wpointer-arith -Wwrite-strings
-Wno-overloaded-virtual -Wno-deprecated-declarations -Wno-deprecated -std=c++0x
-MT _quickfix_la-QuickfixPython.lo -MD -MP -MF
.deps/_quickfix_la-QuickfixPython.Tpo -c QuickfixPython.cpp -fPIC -DPIC -o
.libs/_quickfix_la-QuickfixPython.o
warning: unknown warning option '-Wno-maybe-uninitialized'; did you mean
'-Wno-uninitialized'? [-Wunknown-warning-option]
QuickfixPython.cpp:175:11: fatal error: 'Python.h' file not found
^~~~~~~~~~
1 warning and 1 error generated.
Reviewed by: portmgr, vishwin, yuri
Differential Revision: <https://reviews.freebsd.org/D40568> |
2022.7.19_1 23 Apr 2023 09:09:58 |
Gerald Pfeifer (gerald) |
*: Bump PORTREVISIONs for math/mpc update to 1.3.1 |
2022.7.19 11 Jan 2023 15:58:34 |
Dmitry Marakasov (amdmi3) |
*/*: rename CHEESESHOP to PYPI in MASTER_SITES
PR: 267994
Differential revision: D37518
Approved by: bapt |
07 Sep 2022 21:58:51 |
Stefan Eßer (se) |
Remove WWW entries moved into port Makefiles
Commit b7f05445c00f has added WWW entries to port Makefiles based on
WWW: lines in pkg-descr files.
This commit removes the WWW: lines of moved-over URLs from these
pkg-descr files.
Approved by: portmgr (tcberner) |
2022.7.19 07 Sep 2022 21:10:59 |
Stefan Eßer (se) |
Add WWW entries to port Makefiles
It has been common practice to have one or more URLs at the end of the
ports' pkg-descr files, one per line and prefixed with "WWW:". These
URLs should point at a project website or other relevant resources.
Access to these URLs required processing of the pkg-descr files, and
they have often become stale over time. If more than one such URL was
present in a pkg-descr file, only the first one was tarnsfered into
the port INDEX, but for many ports only the last line did contain the
port specific URL to further information.
There have been several proposals to make a project URL available as
a macro in the ports' Makefiles, over time.
(Only the first 15 lines of the commit message are shown above ) |
2022.7.19 29 Jul 2022 08:08:50 |
Yuri Victorovich (yuri) |
science/py-pymatgen: Update 2022.4.26 -> 2022.7.19 |
2022.4.26 10 May 2022 03:50:24 |
Yuri Victorovich (yuri) |
science/py-pymatgen: Update 2022.0.17 -> 2022.4.26 |
2022.0.17 26 Apr 2022 13:48:41 |
Dmitry Marakasov (amdmi3) |
science/py-pymatgen: switch to USES=pytest and partially fix tests
- Set up testing properly so it no longer fails on loading own C
extensions
- Add missing test-depend
The tests however still fail being unable to find data files missing
from the distribution
Reported by: reprise
Approved by: portmgr blanket |
2022.0.17 14 Jan 2022 22:18:03 |
Yuri Victorovich (yuri) |
science/py-pymatgen: Update 2022.0.15 -> 2022.0.17
Reported by: portscout |
2022.0.15 22 Oct 2021 15:58:25 |
Yuri Victorovich (yuri) |
science/py-pymatgen: Update 2022.0.14 -> 2022.0.15
Reported by: portscout |
2022.0.14 16 Oct 2021 23:56:17 |
Yuri Victorovich (yuri) |
science/py-pymatgen: Update 2022.0.12 -> 2022.0.14
Reported by: portscout |
2022.0.12 26 Aug 2021 17:45:42 |
Yuri Victorovich (yuri) |
science/py-pymatgen: Update 2022.0.11 -> 2022.0.12
Reported by: portscout |
2022.0.11 05 Aug 2021 16:51:46 |
Yuri Victorovich (yuri) |
science/py-pymatgen: Update 2022.0.10 -> 2022.0.11
Reported by: portscout |
2022.0.10 04 Jul 2021 19:26:49 |
Yuri Victorovich (yuri) |
science/py-pymatgen: Update 2022.0.9 -> 2022.0.10
Reported by: portscout |
2022.0.9 22 Jun 2021 21:54:17 |
Yuri Victorovich (yuri) |
science/py-pymatgen: Update 2022.0.8 -> 2022.0.9
Reported by: portscout |
2022.0.8 10 May 2021 17:45:56 |
Yuri Victorovich (yuri) |
science/py-pymatgen: Update 2022.0.7 -> 2022.0.8
Reported by: portscout |
2022.0.7 05 May 2021 05:01:53 |
Yuri Victorovich (yuri) |
science/py-pymatgen: Update 2022.0.5 -> 2022.0.7
Reported by: portscout |
2022.0.5 07 Apr 2021 08:09:01 |
Mathieu Arnold (mat) |
One more small cleanup, forgotten yesterday.
Reported by: lwhsu |
2022.0.5 06 Apr 2021 14:31:07 |
Mathieu Arnold (mat) |
Remove # $FreeBSD$ from Makefiles. |
2022.0.5 20 Mar 2021 06:19:31 |
yuri |
science/py-pymatgen: Update 2022.0.4 -> 2022.0.5 |
2022.0.4 10 Mar 2021 05:36:23 |
yuri |
science/py-pymatgen: Update 2022.0.3 -> 2022.0.4 |
2022.0.3 06 Mar 2021 12:13:58 |
kai |
science/py-pymatgen: Fix packaging with Python 3.8
* Apply the same fix as in r559094 by stripping libraries by wildcard paths.
PR: 253815
Approved by: python (with hat) |
2022.0.3 06 Mar 2021 09:09:23 |
yuri |
science/py-pymatgen: Update 2021.3.3 -> 2022.0.3
Reported by: portscout |
2021.3.3 05 Mar 2021 19:37:34 |
yuri |
science/py-pymatgen: Update 2021.2.16 -> 2021.3.3 |
2021.2.16 22 Feb 2021 21:48:14 |
yuri |
science/py-pymatgen: Update 2021.2.14 -> 2021.2.16 |
2021.2.14 16 Feb 2021 01:29:30 |
yuri |
science/py-pymatgen: Update 2019.10.16 -> 2021.2.14 |
2019.10.16 30 Jan 2021 13:29:58 |
sunpoet |
Update USES=python: math/py-pandas 1.2.0 requires Python 3.7+
PR: 250103 |
2019.10.16 26 May 2020 09:32:48 |
amdmi3 |
- Update WWW
Approved by: portmgr blanket |
2019.10.16 23 Jan 2020 10:44:41 |
pkubaj |
science/py-pymatgen: fix build on GCC architectures
C++11 compiler is necessary:cc1plus:
error: unrecognized command line option "-std=c++11"
-march=native is specified in CXXFLAGS and may break runtime on some x86:
cc1plus: error: unrecognized command line option "-march=native"
Approved by: portmgr (ports compliance) |
2019.10.16 18 Jan 2020 19:43:44 |
yuri |
science/py-pymatgen: Update 2019.2.28 -> 2019.10.16
Reported by: portscout |
2019.2.28_1 26 Jul 2019 20:46:57 |
gerald |
Bump PORTREVISION for ports depending on the canonical version of GCC
as defined in Mk/bsd.default-versions.mk which has moved from GCC 8.3
to GCC 9.1 under most circumstances now after revision 507371.
This includes ports
- with USE_GCC=yes or USE_GCC=any,
- with USES=fortran,
- using Mk/bsd.octave.mk which in turn features USES=fortran, and
- with USES=compiler specifying openmp, nestedfct, c11, c++0x, c++11-lang,
c++11-lib, c++14-lang, c++17-lang, or gcc-c++11-lib
plus, everything INDEX-11 shows with a dependency on lang/gcc9 now.
PR: 238330 |
2019.2.28 08 May 2019 05:49:01 |
yuri |
science/py-pymatgen: Update 2019.1.24 -> 2019.2.28 |
2019.1.24 04 Feb 2019 19:53:14 |
yuri |
science/py-pymatgen: python-3 only |
2019.1.24 04 Feb 2019 19:26:51 |
yuri |
science/py-pymatgen: Update 2018.10.18 -> 2019.1.24
portscout has missed this update. |
2018.10.18 26 Jan 2019 06:27:42 |
yuri |
science/py-pymatgen: Update 2018.9.30 -> 2018.10.18
Reported by: repology |
2018.9.30_1 12 Dec 2018 01:35:36 |
gerald |
Bump PORTREVISION for ports depending on the canonical version of GCC
defined via Mk/bsd.default-versions.mk which has moved from GCC 7.4 t
GCC 8.2 under most circumstances.
This includes ports
- with USE_GCC=yes or USE_GCC=any,
- with USES=fortran,
- using Mk/bsd.octave.mk which in turn features USES=fortran, and
- with USES=compiler specifying openmp, nestedfct, c11, c++0x, c++11-lang,
c++11-lib, c++14-lang, c++17-lang, or gcc-c++11-lib
plus, as a double check, everything INDEX-11 showed depending on lang/gcc7.
PR: 231590 |
2018.9.30 08 Dec 2018 18:53:46 |
yuri |
science/py-pymatgen: Update 2018.9.1 -> 2018.9.30
Reported by: repology |
2018.9.1 17 Sep 2018 20:29:12 |
yuri |
science/py-pymatgen: Update 2018.8.10 -> 2018.9.1
Reported by: repology |
2018.8.10 20 Aug 2018 07:42:14 |
yuri |
science/py-pymatgen: Update 2018.6.11 -> 2018.8.10
Reported by: repology |
2018.6.11_1 20 Jun 2018 17:05:44 |
mat |
Use PY_FLAVOR for dependencies.
FLAVOR is the current port's flavor, it should not be used outside of
this scope.
Sponsored by: Absolight |
2018.6.11_1 19 Jun 2018 00:10:16 |
yuri |
science/py-pymatgen: Add USE_PYTHON=concurrent |
2018.6.11 15 Jun 2018 23:49:36 |
yuri |
New port: science/py-pymatgen: Python Materials Genomics is a robust materials
analysis code |