| Port details |
- py-moltemplate Tool to prepare simulations of molecules, complex molecular assemblies
- 2.22.0 science
 =2      2.22.0Version of this port present on the latest quarterly branch.  DEPRECATED: Depends on expired devel/py-pytest-runner
 EXPIRATION DATE: 2025-03-31
- Maintainer: yuri@FreeBSD.org
- Port Added: 2020-05-15 03:34:42
- Last Update: 2025-01-01 14:40:50
- Commit Hash: 8b020e2
- People watching this port, also watch:: jdictionary, py311-Automat, py311-python-gdsii, py39-PyOpenGL, p5-Sane
- Also Listed In: python
- License: MIT
- WWW:
- https://www.moltemplate.org/
- https://github.com/jewettaij/moltemplate
- Description:
- Moltemplate is a general cross-platform text-based molecule builder for LAMMPS,
an extremely flexible and customizable molecular dynamics engine.
Moltemplate was designed for inventing new kinds of complex coarse-grained toy
models of molecules, molecular machines, and assemblies. However it is well
suited for preparing realistic all-atom simulations as well. It supports a wide
variety of existing force fields and models including: OPLS, AMBER(GAFF,GAFF2),
COMPASS, LOPLS(2015), EFF, TraPPE(1998), MOLC, mW, ELBA(water), and oxDNA2.
However it can be used to build molecules using any of the force fields (and
atom styles) available in LAMMPS, including new force fields created by
modifying the LAMMPS source code. Molecules can be copied, combined, and linked
together as building-blocks to define new molecules (hierarchically). Once
built, individual molecules and subunits can be customized (atoms, bonds, and
subunits can be moved and deleted). Moltemplate is currently interoperable with:
VMD , PACKMOL , OVITO , CellPACK , VIPSTER , and the ATB molecule server
(by using the ltemplify.py converter).
  ¦  ¦  ¦  ¦ 
- 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:
-
- ${PYTHON_PKGNAMEPREFIX}moltemplate>0:science/py-moltemplate@${PY_FLAVOR}
- To install the port:
- cd /usr/ports/science/py-moltemplate/ && make install clean
- To add the package, run one of these commands:
- pkg install science/py-moltemplate
- pkg install py311-moltemplate
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-moltemplate listed in the above command, you can pick from the names under the Packages section.- PKGNAME: py311-moltemplate
- Package flavors (<flavor>: <package>)
- distinfo:
- TIMESTAMP = 1733724285
SHA256 (jewettaij-moltemplate-v2.22.0_GH0.tar.gz) = d262abb8d105118417ebb607ac8a1d2bafcb867985f606dc4c0a499789a35a09
SIZE (jewettaij-moltemplate-v2.22.0_GH0.tar.gz) = 9626611
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-pytest-runner>0 : devel/py-pytest-runner@py311
- py311-setuptools>=63.1.0 : devel/py-setuptools@py311
- python3.11 : lang/python311
- Test dependencies:
-
- shunit2>0 : devel/shunit2
- python3.11 : lang/python311
- Runtime dependencies:
-
- py311-numpy>=1.16,1<1.27,1 : math/py-numpy@py311
- bash : shells/bash
- py311-setuptools>=63.1.0 : devel/py-setuptools@py311
- python3.11 : lang/python311
- There are no ports dependent upon this port
Configuration Options:- No options to configure
- Options name:
- science_py-moltemplate
- USES:
- python shebangfix
- 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 |
|---|
2.22.0
01 Jan 2025 14:40:50
 |
Rene Ladan (rene) |
science/py-moltemplate: expire on 2025-03-31 for devel/py-pytest-runner |
2.22.0
09 Dec 2024 07:24:53
|
Yuri Victorovich (yuri) |
science/py-moltemplate: update 2.21.2 → 2.22.0
Reported by: portscout |
2.21.2
06 Dec 2024 02:11:36
|
Yuri Victorovich (yuri) |
science/py-moltemplate: update 2.20.21 → 2.21.2
Reported by: portscout |
2.20.21
17 Nov 2024 18:10:31
|
Yuri Victorovich (yuri) |
science/py-moltemplate: Update WWW |
2.20.21
12 Feb 2024 07:56:24
|
Yuri Victorovich (yuri) |
science/py-moltemplate: update 2.20.20 → 2.20.21
Reported by: portscout |
2.20.20
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> |
2.20.20
30 Apr 2023 18:26:53
|
Yuri Victorovich (yuri) |
science/py-moltemplate: Update 2.20.17 → 2.20.20
Reported by: portscout |
2.20.17_1
23 Apr 2023 09:09:58
|
Gerald Pfeifer (gerald) |
*: Bump PORTREVISIONs for math/mpc update to 1.3.1 |
2.20.17
04 Dec 2022 21:17:44
|
Yuri Victorovich (yuri) |
science/py-moltemplate: Update 2.20.15 -> 2.20.17
Reported by: portscout |
2.20.15
08 Nov 2022 05:22:00
|
Yuri Victorovich (yuri) |
science/py-moltemplate: Update 2.20.14 -> 2.20.15
Reported by: portscout |
2.20.14
27 Sep 2022 02:48:59
|
Yuri Victorovich (yuri) |
science/py-moltemplate: Update 2.20.6 -> 2.20.14
Reported by: portscout |
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) |
2.20.6
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  ) |
2.20.6
01 Jul 2022 22:41:38
|
Yuri Victorovich (yuri) |
science/py-moltemplate: Update 2.20.5 -> 2.20.6
Reported by: portscout |
2.20.5
10 May 2022 06:37:51
|
Yuri Victorovich (yuri) |
science/py-moltemplate: Update 2.20.3 -> 2.20.5
Reported by: portscout |
2.20.3
28 Feb 2022 04:08:09
|
Yuri Victorovich (yuri) |
science/py-moltemplate: Update 2.20.2 -> 2.20.3
Reported by: portscout |
2.20.2
26 Jan 2022 17:44:07
|
Yuri Victorovich (yuri) |
science/py-moltemplate: Update 2.20.1 -> 2.20.2
Reported by: portscout |
2.20.1
25 Jan 2022 05:44:22
|
Yuri Victorovich (yuri) |
science/py-moltemplate: Update 2.19.14 -> 2.20.1 |
2.19.14
30 Dec 2021 05:15:50
|
Yuri Victorovich (yuri) |
science/py-moltemplate: Update 2.19.12 -> 2.19.14
Reported by: portscout |
2.19.12
05 Aug 2021 22:16:23
|
Yuri Victorovich (yuri) |
science/py-moltemplate: Update 2.19.11 -> 2.19.12
Reported by: portscout |
2.19.11
22 Jun 2021 21:54:17
|
Yuri Victorovich (yuri) |
science/py-moltemplate: Update 2.19.10 -> 2.19.11
Reported by: portscout |
2.19.10
05 May 2021 05:01:52
|
Yuri Victorovich (yuri) |
science/py-moltemplate: Update 2.19.9 -> 2.19.10
Reported by: portscout |
2.19.9
28 Apr 2021 17:44:29
|
Yuri Victorovich (yuri) |
science/py-moltemplate: Update 2.19.8 -> 2.19.9
Reported by: portscout |
2.19.8
09 Apr 2021 20:42:48
|
Yuri Victorovich (yuri) |
science/py-moltemplate: Update 2.19.7 -> 2.19.8 |
2.19.7
07 Apr 2021 08:09:01
|
Mathieu Arnold (mat) |
One more small cleanup, forgotten yesterday.
Reported by: lwhsu |
2.19.7
06 Apr 2021 14:31:07
|
Mathieu Arnold (mat) |
Remove # $FreeBSD$ from Makefiles. |
2.19.7
11 Mar 2021 17:16:05
 |
yuri |
science/py-moltemplate: Update 2.19.6 -> 2.19.7
Reported by: portscout |
2.19.6
19 Feb 2021 09:50:39
|
yuri |
science/py-moltemplate: Update 2.19.5 -> 2.19.6 |
2.19.5
07 Feb 2021 23:14:39
|
yuri |
science/py-moltemplate: Update 2.19.4 -> 2.19.5
Reported by: portscout |
2.19.4
28 Dec 2020 23:02:15
|
antoine |
Drop python 2.7 support from a few ports
With hat: portmgr |
2.19.4
24 Dec 2020 23:16:42
|
yuri |
science/py-moltemplate: Update 2.19.3 -> 2.19.4 |
2.19.3
21 Dec 2020 08:42:27
|
yuri |
science/py-moltemplate: Update 2.19.1 -> 2.19.3
Reported by: portscout |
2.19.1
05 Nov 2020 21:56:15
|
yuri |
science/py-moltemplate: Update 2.19.0 -> 2.19.1
Reported by: portscout |
2.19.0
26 Oct 2020 04:57:24
|
yuri |
science/py-moltemplate: Update 2.18.9 -> 2.19.0
Reported by: portscout |
2.18.9
17 Oct 2020 01:31:12
|
yuri |
science/py-moltemplate: Update 2.18.8 -> 2.18.9
Reported by: portscout |
2.18.8
15 Oct 2020 22:39:50
|
yuri |
science/py-moltemplat: Update 2.18.7 -> 2.18.8
Reported by: portscout |
2.18.7
12 Oct 2020 01:07:02
|
yuri |
science/py-moltemplate: Update 2.18.6 -> 2.18.7
Reported by: portscout |
2.18.6
29 Sep 2020 08:19:33
|
yuri |
science/py-moltemplate: Update 2.18.3 -> 2.18.6
Reported by: portscout |
2.18.3
20 Aug 2020 03:20:53
|
yuri |
science/py-moltemplate: Update 2.18.2 -> 2.18.3
Reported by: portscout |
2.18.2
30 Jul 2020 17:22:42
|
yuri |
science/py-moltemplate: Update 2.18.1 -> 2.18.2
Reported by: portscout |
2.18.1
21 Jul 2020 02:03:06
|
yuri |
science/py-moltemplate: Update 2.17.8 -> 2.18.1
Reported by: portscout |
2.17.8
29 May 2020 05:30:36
|
yuri |
science/py-moltemplate: Update 2.17.7 -> 2.17.8
Reported by: portscout |
2.17.7
25 May 2020 07:50:46
|
yuri |
science/py-moltemplate: Update 2.17.6 -> 2.17.7
Reported by: portacout |
2.17.6
15 May 2020 03:33:39
|
yuri |
New port: science/py-moltemplate: Tool to prepare simulations of molecules,
complex molecular assemblies |
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