| Port details |
- chimes-calculator Chebyshev Interaction Model for Efficient Simulation
- 1.0.2_1 science
 =0      1.0.2_1Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
- Port Added: 2022-01-19 07:06:07
- Last Update: 2023-06-27 19:34:34
- Commit Hash: 3d9a815
- License: GPLv3
- WWW:
- https://github.com/rk-lindsey/chimes_calculator
- Description:
- The Chebyshev Interaction Model for Efficient Simulation (ChIMES) is
a machine-learned interatomic potential that can target chemical
reactivity. ChIMES models are able to approach quantum-accuracy
through a systematically improvable explicitly many-bodied basis
comprised of linear combinations of Chebyshev polynomials. ChIMES has
successfully been applied to a number of condensed phase systems,
including water under ambient and extreme conditions, molten carbon,
and liquid carbon monoxide under planetary interior conditions. ChIMES
can also be used as a many-body repulsive energy for the density
functional based tight binding (DFTB) method.
The ChIMES calculator comprises a flexible tool set for evaluating
ChIMES interactions (e.g. in simulations, single point calculations,
etc). Users have the option of directly embedding the ChIMES
calculator within their codes, or evaluating interactions through the
beginner-friendly serial interface, each of which have Python, C++, C,
and FORTRAN API's.
  ¦  ¦  ¦  ¦ 
- Manual pages:
- FreshPorts has no man page information for this port.
- pkg-plist: as obtained via:
make generate-plist - Dependency lines:
-
- chimes-calculator>0:science/chimes-calculator
- To install the port:
- cd /usr/ports/science/chimes-calculator/ && make install clean
- To add the package, run one of these commands:
- pkg install science/chimes-calculator
- pkg install chimes-calculator
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.- PKGNAME: chimes-calculator
- Flavors: there is no flavor information for this port.
- distinfo:
- TIMESTAMP = 1642573773
SHA256 (rk-lindsey-chimes_calculator-v.1.0.2_GH0.tar.gz) = 9795e293b8cf43e04c438a96400905479d0620a05af616abedd09f8f3a61f468
SIZE (rk-lindsey-chimes_calculator-v.1.0.2_GH0.tar.gz) = 1187996
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:
-
- cmake : devel/cmake-core
- gfortran12 : lang/gcc12
- as : devel/binutils
- Test dependencies:
-
- python3.9 : lang/python39
- Runtime dependencies:
-
- gfortran12 : lang/gcc12
- This port is required by:
- for Libraries
-
- science/dftbplus
Configuration Options:- No options to configure
- Options name:
- science_chimes-calculator
- USES:
- cmake:testing fortran shebangfix python:test
- 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 |
|---|
1.0.2_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> |
1.0.2_1
23 Apr 2023 09:09:58
|
Gerald Pfeifer (gerald) |
*: Bump PORTREVISIONs for math/mpc update to 1.3.1 |
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) |
1.0.2
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  ) |
1.0.2
19 Jan 2022 07:05:13
|
Yuri Victorovich (yuri) |
science/chimes-calculator: New port: Chebyshev Interaction Model for Efficient
Simulation |
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