| Port details |
- psi4 Open-source suite of ab initio quantum chemistry programs
- 1.9.1_3 science
 =2      1.9.1_2Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
- Port Added: 2022-11-26 11:18:14
- 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
- License: LGPL3
- WWW:
- https://psicode.org/
- Description:
- Psi4 is an open-source suite of ab initio quantum chemistry programs designed
for efficient, high-accuracy simulations of a variety of molecular properties.
We can routinely perform computations with more than 2500 basis functions
running serially or on multi-core machines.
With computationally demanding portions written in C++, Pybind11 exports many
of the C++ classes into Python, and a flexible Python driver, Psi4 strives to
be friendly to both users and developers.
  ¦  ¦  ¦  ¦ 
- Manual pages:
- FreshPorts has no man page information for this port.
- pkg-plist: as obtained via:
make generate-plist - Dependency lines:
-
- To install the port:
- cd /usr/ports/science/psi4/ && make install clean
- To add the package, run one of these commands:
- pkg install science/psi4
- pkg install psi4
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.- PKGNAME: psi4
- Flavors: there is no flavor information for this port.
- distinfo:
- TIMESTAMP = 1712195169
SHA256 (psi4-psi4-v1.9.1_GH0.tar.gz) = ccd69bdc1d8319470513b4d3c1e0d737fc7788a50d7e48f8db762a0fcf795dad
SIZE (psi4-psi4-v1.9.1_GH0.tar.gz) = 45817931
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:
-
- boost-libs>0 : devel/boost-libs
- pybind11.h : devel/pybind11
- py311-gau2grid>0 : math/py-gau2grid@py311
- py311-optking>0 : science/py-optking@py311
- py311-qcelemental>0 : science/py-qcelemental@py311
- py311-qcengine>0 : science/py-qcengine@py311
- py311-setuptools>0 : devel/py-setuptools@py311
- libint2-psi4>0 : science/libint2-psi4
- cmake : devel/cmake-core
- eigen3.pc : math/eigen3
- gfortran13 : lang/gcc13
- python3.11 : lang/python311
- as : devel/binutils
- Test dependencies:
-
- py311-pytest>0 : devel/py-pytest@py311
- python3.11 : lang/python311
- Runtime dependencies:
-
- py311-gau2grid>0 : math/py-gau2grid@py311
- py311-optking>0 : science/py-optking@py311
- py311-qcelemental>0 : science/py-qcelemental@py311
- py311-qcengine>0 : science/py-qcengine@py311
- libint2-psi4>0 : science/libint2-psi4
- gfortran13 : lang/gcc13
- python3.11 : lang/python311
- Library dependencies:
-
- libgg.so : math/gau2grid
- libxc.so : science/libxc
- libopenblas.so : math/openblas
- There are no ports dependent upon this port
Configuration Options:- ===> The following configuration options are available for psi4-1.9.1_3:
NATIVE=off: Use native optimization (-march=native)
===> Use 'make config' to modify these settings
- Options name:
- science_psi4
- USES:
- blaslapack:openblas cmake compiler:c++17-lang eigen:3 fortran localbase:ldflags 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 |
|---|
1.9.1_3
28 Jan 2025 16:42:55
 |
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 |
1.9.1_2
29 Jun 2024 05:02:34
|
Jason E. Hale (jhale) |
*/*: Add ${PY_SETUPTOOLS} to BUILD_DEPENDS
Fix build when setuptools is removed from RUN_DEPENDS in
Mk/Uses/python.mk.
PR: 270510
Approved by: portmgr (blanket) |
1.9.1_2
21 Jun 2024 17:49:24
|
Thierry Thomas (thierry) |
*/*: bump PORTREVISION after the upgrade to OpenBLAS |
1.9.1_1
20 May 2024 10:33:03
|
Vsevolod Stakhov (vsevolod) |
security/libsodium: update to 1.0.19, bump dependent ports
PR: 278259
Reported by: Andrey Korobkov <alster-vinterdalen.se> |
1.9.1
04 Apr 2024 08:05:04
|
Yuri Victorovich (yuri) |
science/psi4: update 1.9 → 1.9.1
Reported by: portscout |
1.9_1
09 Mar 2024 15:21:39
|
Po-Chuan Hsieh (sunpoet) |
science/psi4: Convert to USE_PYTHON=pytest
Approved by: portmgr (blanket)
With hat: python |
1.9_1
12 Dec 2023 19:03:50
|
Thierry Thomas (thierry) |
*/*: bump PORTREVISION after the upgrade of OpenBLAS
PR: 273219 |
1.9
08 Dec 2023 17:44:10
|
Yuri Victorovich (yuri) |
science/psi4: update 1.8.2 → 1.9
Reported by: portscout |
1.8.2
07 Oct 2023 18:41:19
|
Yuri Victorovich (yuri) |
science/psi4: update 1.8.1 → 1.8.2
Reported by: portscout |
1.8.1
14 Jul 2023 19:37:48
|
Yuri Victorovich (yuri) |
science/psi4: Improve do-test target, add comment |
1.8.1
14 Jul 2023 18:40:17
|
Yuri Victorovich (yuri) |
science/psi4: Update 1.8 → 1.8.1
Reported by: portscout |
1.8
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> |
1.8
21 May 2023 01:33:53
|
Yuri Victorovich (yuri) |
science/psi4: Update 1.7 → 1.8
Reported by: portscout |
1.7_1
23 Apr 2023 09:09:58
|
Gerald Pfeifer (gerald) |
*: Bump PORTREVISIONs for math/mpc update to 1.3.1 |
1.7
09 Dec 2022 02:41:17
|
Yuri Victorovich (yuri) |
science/psi4: Update 1.6.1-20221122 -> 1.7 |
1.6.1.20221122_1
07 Dec 2022 11:51:32
|
Yuri Victorovich (yuri) |
science/psi4: Fix build breakages due to missing errno declaration
... by backporting the patch.
Reported by: fallout |
1.6.1.20221122_1
01 Dec 2022 22:15:40
|
Yuri Victorovich (yuri) |
science/psi4: Fix build on some systems
... by adding missing include for errno.
Reported by: fallout |
1.6.1.20221122_1
01 Dec 2022 18:42:20
|
Yuri Victorovich (yuri) |
*/*: Change DISTVERSION to have a hyphen when it refers to a specific revision
When DISTVERSION contains the real version and a revision modifier,
such modifier should be separated with '-', not '.' |
1.6.1.20221122_1
26 Nov 2022 21:25:34
|
Yuri Victorovich (yuri) |
science/psi4: Correct installed file hierarchy; Alter the test target
The testsuite fails due to various Python-related issues.
Most tests succeed when run individually. |
1.6.1.20221122
26 Nov 2022 11:04:46
|
Yuri Victorovich (yuri) |
science/psi4: New port: Open-source suite of ab initio quantum chemistry
programs |
As an Amazon Associate I earn from qualifying purchases.