Port details |
- py-gpaw DFT and beyond within the projector-augmented wave method in chemistry
- 24.6.0_2 science
=2 24.6.0Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
 - Port Added: 2018-09-01 18:32:08
- Last Update: 2025-01-28 16:42:55
- Commit Hash: e54e2c6
- People watching this port, also watch:: jdictionary, py311-Automat, py311-python-gdsii, py39-PyOpenGL, p5-Sane
- Also Listed In: python
- License: GPLv3+
- WWW:
- https://wiki.fysik.dtu.dk/gpaw/
- https://gitlab.com/gpaw/gpaw
- Description:
- GPAW is a density-functional theory (DFT) Python code based on the
projector-augmented wave (PAW) method and the atomic simulation
environment (ASE). It uses plane-waves, atom-centered basis-functions
or real-space uniform grids combined with multigrid methods.
 ¦ ¦ ¦ ¦ 
- 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:
-
- ${PYTHON_PKGNAMEPREFIX}gpaw>0:science/py-gpaw@${PY_FLAVOR}
- To install the port:
- cd /usr/ports/science/py-gpaw/ && make install clean
- To add the package, run one of these commands:
- pkg install science/py-gpaw
- pkg install py311-gpaw
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-gpaw listed in the above command, you can pick from the names under the Packages section.- PKGNAME: py311-gpaw
- Package flavors (<flavor>: <package>)
- distinfo:
- TIMESTAMP = 1731548138
SHA256 (gpaw-24.6.0.tar.gz) = fb48ef0db48c0e321ce5967126a47900bba20c7efb420d6e7b5459983bd8f6f6
SIZE (gpaw-24.6.0.tar.gz) = 2000567
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
- gettext-runtime>=0.22_1 : devel/gettext-runtime
- py311-setuptools>=63.1.0 : devel/py-setuptools@py311
- python3.11 : lang/python311
- Test dependencies:
-
- python3.11 : lang/python311
- Runtime dependencies:
-
- py311-ase>0 : science/py-ase@py311
- py311-matplotlib>0 : math/py-matplotlib@py311
- py311-numpy>=1.16,1<1.27,1 : math/py-numpy@py311
- py311-scipy>0 : science/py-scipy@py311
- gpaw-setups>0 : science/gpaw-setups
- py311-setuptools>=63.1.0 : devel/py-setuptools@py311
- python3.11 : lang/python311
- Library dependencies:
-
- libblas.so : math/blas
- libmpich.so : net/mpich
- libopenblas.so : math/openblas
- libxc.so : science/libxc
- libintl.so : devel/gettext-runtime
- There are no ports dependent upon this port
Configuration Options:
- No options to configure
- Options name:
- science_py-gpaw
- USES:
- gettext-runtime localbase python shebangfix
- pkg-message:
- For install:
- You installed GPAW, the system for DFT computations in quantum
chemistry.
In order to use this package you most likely need to also install
science/gpaw-setups that contains data files for electronic
configurations for many elements of the periodic table.
- Master Sites:
|
Commit History - (may be incomplete: for full details, see links to repositories near top of page) |
Commit | Credits | Log message |
24.6.0_2 28 Jan 2025 16:42:55
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Thierry Thomas (thierry)  |
*/*: bump PORTREVISION after OpenBLAS upgrade
Remark: this souldn’t be necessary, because the version of the library is the
same, but due to many changes between these releases, it is safer this way.
PR: 284314 |
24.6.0_1 24 Jan 2025 12:18:28
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Thierry Thomas (thierry)  |
*/*: bump PORTREVISION to chase blas/lapack, Suitesparse and BLIS |
24.6.0 14 Nov 2024 06:33:12
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Yuri Victorovich (yuri)  |
science/py-gpaw: update 22.1.0 → 24.6.0 |
22.1.0_6 21 Jun 2024 17:49:24
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Thierry Thomas (thierry)  |
*/*: bump PORTREVISION after the upgrade to OpenBLAS |
22.1.0_5 01 Jan 2024 11:49:51
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Thierry Thomas (thierry)  |
*/*: chase the upgrade of BLAS / LAPACK to 3.12.0
PR: 275860 |
22.1.0_4 12 Dec 2023 19:03:50
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Thierry Thomas (thierry)  |
*/*: bump PORTREVISION after the upgrade of OpenBLAS
PR: 273219 |
22.1.0_3 10 Dec 2023 10:23:11
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Thierry Thomas (thierry)  |
*/*: bump PORTREVISION after the upgrade of MPICH to 4.1.2 |
22.1.0_2 27 Jun 2023 19:34:34
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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> |
22.1.0_2 23 Apr 2023 09:09:58
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Gerald Pfeifer (gerald)  |
*: Bump PORTREVISIONs for math/mpc update to 1.3.1 |
22.1.0_1 11 Jan 2023 15:58:34
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Dmitry Marakasov (amdmi3)  |
*/*: rename CHEESESHOP to PYPI in MASTER_SITES
PR: 267994
Differential revision: D37518
Approved by: bapt |
22.1.0_1 05 Nov 2022 14:47:18
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science/*: bump PORTREVISION in consumers of libXC |
07 Sep 2022 21:58:51
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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) |
22.1.0 07 Sep 2022 21:10:59
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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 ) |
22.1.0 13 Jan 2022 10:25:40
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science/py-gpaw: Update 21.6.0 -> 22.1.0 |
21.6.0_1 04 Jan 2022 07:37:50
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science/py-gpaw: Fix missing MPI symbol; Add missing gpaw-setups dependency |
21.6.0 09 Aug 2021 01:57:37
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science/py-gpaw: Update 21.1.0 -> 21.6.0 |
21.1.0 10 May 2021 20:13:20
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math/py-matplotlib: chase minimum Python version in dependent ports
Since the previous update changed USES=python from 3.6+ to 3.7+, all
dependent ports must have USES=python:3.7+ as well, otherwise it breaks
the @py36 flavor.
PR: 255347
Reported by: sunpoet |
21.1.0 07 Apr 2021 08:09:01
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Mathieu Arnold (mat)  |
One more small cleanup, forgotten yesterday.
Reported by: lwhsu |
21.1.0 06 Apr 2021 14:31:07
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Mathieu Arnold (mat)  |
Remove # $FreeBSD$ from Makefiles. |
21.1.0 15 Feb 2021 05:08:17
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science/py-gpaw: Update 20.10.0 -> 21.1.0 |
20.10.0 24 Dec 2020 13:46:02
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Relax hardcoded paths to fix build with Python 3.8.7
Since r558913 Python 3.8 incorporates BPO-42604 [1] which changed the
shared libs naming scheme. This means "EXT_SUFFIX" is now derived from
SOABI and yields with Python 3.8 to ".cpython-38.so" instead of ".so".
The affected ports strip the libaries in the "post-install" target via
hardcoded path(s) and the build fails at the end because the new extension
is not expected at this place.
Remedy the issue by adding wildcards to these paths. This should also
prepare the ports for future Python releases, which will use the new shared
libs naming scheme.
[1] https://bugs.python.org/issue42604
PR: 252057
Reported by: John Kennedy
Reviewed by: fluffy, koobs
Approved by: koobs (python) |
20.10.0 14 Nov 2020 08:17:56
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science/py-gpaw: Update 1.5.2 -> 20.10.0 |
1.5.2_3 17 May 2020 18:33:45
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antoine  |
Mark BROKEN
cc -Wno-unused-result -Wsign-compare -Wunreachable-code -DNDEBUG -O2 -pipe
-fstack-protector-strong -fno-strict-aliasing -O2 -pipe -fstack-protector-strong
-isystem /usr/local/include -fno-strict-aliasing -isystem /usr/local/include
-fPIC -DNPY_NO_DEPRECATED_API=7 -UNDEBUG
-I/usr/local/lib/python3.7/site-packages/numpy/core/include
-I/usr/local/include/python3.7m -c c/xc/revtpss_c_pbe.c -o
build/temp.freebsd-11.3-RELEASE-p9-amd64-3.7/c/xc/revtpss_c_pbe.o -Wall
-Wno-unknown-pragmas -std=c99
c/xc/revtpss_c_pbe.c:70:72: error: too few arguments to function call, expected
8, have 7
XC(lda)(gga_p, np, rho, &(pt->ecunif), pt->vcunif, pt->fcunif, NULL);
~~~~~~~ ^
Reported by: pkg-fallout |
1.5.2_3 06 May 2020 16:11:15
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Bump 46 ports depending on math/openblas because the after the recent
math/openblas update the library name changed in openblas. |
1.5.2_2 30 Jan 2020 14:17:44
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Fix math/openblas and bump dependent ports
* Fix build on i386 [1]
* Fix science/code_saturne build with new openblas [2]
* Avoid installing private headers [3]
* Prevent build from optimizing for host by correcting build confg [4]
* Bump portrevision of dependent ports [5]
This is correcting issues from r523749 [1][2][4] and r515970 [3]
PR: 231371
Reported by: build cluster [1]
Reported by: Dima Pasechnik <dimpase+freebsd@gmail.com> [2]
Reported by: many [5]
Reviewed by: mat, bapt
Approved by: implicit, since this is a build fix |
1.5.2_1 14 Aug 2019 12:16:13
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Convert to UCL & cleanup pkg-message (categories s) |
1.5.2_1 28 Jul 2019 18:52:00
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Unbreak bulk |
1.5.2_1 26 Jul 2019 20:46:57
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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 |
1.5.2 09 May 2019 20:12:52
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science/py-gpaw: Update 1.5.1 -> 1.5.2
Reported by: portscout |
1.5.1_1 10 Apr 2019 06:18:32
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antoine  |
Bump a few PORTREVISIONs after r498529
With hat: portmgr |
1.5.1 26 Jan 2019 05:31:45
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yuri  |
science/py-gpaw: Update 1.5.0 -> 1.5.1
Reported by: portscout |
1.5.0 15 Jan 2019 18:29:45
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yuri  |
science/py-gpaw: Update 1.4.0 -> 1.5.0
Reported by: portscout |
1.4.0_3 12 Dec 2018 01:35:36
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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 |
1.4.0_2 30 Oct 2018 04:38:26
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yuri  |
science/py-gpaw: Add pkg-message; Add LICENSE_FILE; Change /usr/local to
LOCALBASE
pkg-message explains to the user that gpaw-setups is needed for this package. |
1.4.0_2 20 Oct 2018 23:29:28
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yuri  |
science/libxc: Update 3.0.0 -> 4.2.3
PR: 231648
Approved by: dieterich@ogolem.org (maintainer's timeout; 27 days) |
1.4.0_1 22 Sep 2018 16:36:38
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yuri  |
Change 20 ports from net/mpich2 to net/mpich
mpich2 is the obsolete version 2.x, mpich is at the current version 3.x
Ports:
math/scalapack science/nwchem science/quantum-espresso science/qmcpack
science/madness
science/qbox science/openmx science/jdftx science/fleur science/libgridxc
science/mdynamix science/lm science/dftbplus science/py-gpaw devel/ga
math/elpa net/charm science/gromacs math/pari math/arpack-ng-mpich |
1.4.0 01 Sep 2018 18:31:54
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yuri  |
New port: science/py-gpaw: DFT and beyond within the projector-augmented wave
method in chemistry |