Debian NEW package overview for moltemplate
| moltemplate_2.22.4-1_amd64.changes (click to toggle) | |
|---|---|
| Format: | 1.8 |
| Date: | Tue, 21 Oct 2025 23:03:43 +0200 |
| Source: | moltemplate |
| Binary: | moltemplate-doc python3-moltemplate |
| Architecture: | source all |
| Version: | 2.22.4-1 |
| Distribution: | unstable |
| Urgency: | medium |
| Maintainer: | Drew Parsons <dparsons@debian.org> |
| Changed-By: | Drew Parsons <dparsons@debian.org> |
| Description: | moltemplate-doc - text-based molecule builder for LAMMPS (documentation) python3-moltemplate - text-based molecule builder for LAMMPS |
| Closes: | 1118506 |
| Changes: | moltemplate (2.22.4-1) unstable; urgency=medium
* Initial release. (Closes: #1118506)
* python3-moltemplate.lintian-overrides ignores
script-with-language-extension warnings (*.py, *.sh).
Upstream keeps language extensions in script names, so
keep that practice to aid users following upstream documentation |
| Files: | 116754f3d1b4e02406f1d361a9516c17 2056 science optional moltemplate_2.22.4-1.dsc ff2868a00ef0c33bafce219b654e29ce 10341281 science optional moltemplate_2.22.4.orig.tar.gz dcb83809551837f09c8257efc9adb424 3300 science optional moltemplate_2.22.4-1.debian.tar.xz 2337a27f6d40fe19bc5647425472e5c4 823364 doc optional moltemplate-doc_2.22.4-1_all.deb d87505ed658284d2acaba2993f423383 8855 science optional moltemplate_2.22.4-1_amd64.buildinfo 958b4a0cd91b069fb818c7bacb0c1a9d 581520 science optional python3-moltemplate_2.22.4-1_all.deb |
| moltemplate_2.22.4-1.dsc (click to toggle) | |
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| Format: | 3.0 (quilt) |
| Source: | moltemplate |
| Binary: | python3-moltemplate, moltemplate-doc |
| Architecture: | all |
| Version: | 2.22.4-1 |
| Maintainer: | Drew Parsons <dparsons@debian.org> |
| Homepage: | https://moltemplate.org/ |
| Standards-Version: | 4.7.2 |
| Vcs-Browser: | https://salsa.debian.org/science-team/moltemplate |
| Vcs-Git: | https://salsa.debian.org/science-team/moltemplate.git |
| Build-Depends: | debhelper-compat (=13), dh-sequence-python3, python3-setuptools, python3-all, python3-numpy |
| Build-Depends-Indep: | texlive<!nodoc> |
| Package-List: | moltemplate-doc deb doc optional arch=all python3-moltemplate deb science optional arch=all |
| Files: | ff2868a00ef0c33bafce219b654e29ce 10341281 moltemplate_2.22.4.orig.tar.gz dcb83809551837f09c8257efc9adb424 3300 moltemplate_2.22.4-1.debian.tar.xz |
| control file for moltemplate-doc_2.22.4-1_all.deb (click to toggle) | |
|---|---|
| Package: | moltemplate-doc |
| Source: | moltemplate |
| Version: | 2.22.4-1 |
| Architecture: | all |
| Maintainer: | Drew Parsons <dparsons@debian.org> |
| Installed-Size: | 829 |
| Section: | doc |
| Priority: | optional |
| Homepage: | https://moltemplate.org/ |
| Description: | text-based molecule builder for LAMMPS (documentation) Moltemplate is a general cross-platform text-based molecule builder for LAMMPS. Moltemplate was intended for building custom coarse-grained molecular models, but it can be used to prepare realistic all-atom simulations as well. It supports the ATB molecule database, as well as a wide variety of existing force fields and models including: OPLSAA (2023) , OPLSUA (2008) , LOPLS (2015) , AMBER (GAFF,GAFF2) , DREIDING , COMPASS , MOLC , TraPPE (1998) , EFF , mW , ELBA (water) , and oxDNA2 . But it can also be used to build molecules using any of the exotic force fields (and atom styles) available in LAMMPS, including new force fields created by modifying the LAMMPS source code. (Note: Careful selection of atom types is necessary. Moltemplate does not support atom typing, and is not suitable for all-atom protein simulations.) 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 inter-operable with ATB, LigParGen, AmberTools, OpenBabel, RED-server, VMD, topotools, PACKMOL, EMC, CellPACK, Vipster, struc2lammpsdf, and any other program that generates MOL2 or LAMMPS DATA (.lmpdat) files (by using the mol22lt.py and ltemplify.py file converters). . This is the documentation package providing the pdf manual. |
| contents of moltemplate-doc_2.22.4-1_all.deb (click to toggle) | |
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drwxr-xr-x root/root 0 2025-10-21 21:03 ./ drwxr-xr-x root/root 0 2025-10-21 21:03 ./usr/ drwxr-xr-x root/root 0 2025-10-21 21:03 ./usr/share/ drwxr-xr-x root/root 0 2025-10-21 21:03 ./usr/share/doc/ drwxr-xr-x root/root 0 2025-10-21 21:03 ./usr/share/doc/moltemplate-doc/ -rw-r--r-- root/root 294 2025-10-21 21:03 ./usr/share/doc/moltemplate-doc/changelog.Debian.gz -rw-r--r-- root/root 1467 2025-10-21 21:03 ./usr/share/doc/moltemplate-doc/copyright -rw-r--r-- root/root 837305 2025-10-21 21:03 ./usr/share/doc/moltemplate-doc/moltemplate_manual.pdf drwxr-xr-x root/root 0 2025-10-21 21:03 ./usr/share/doc-base/ -rw-r--r-- root/root 248 2025-10-21 21:03 ./usr/share/doc-base/moltemplate-doc.moltemplate | |
| copyright of moltemplate-doc_2.22.4-1_all.deb (click to toggle) | |
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Format: https://www.debian.org/doc/packaging-manuals/copyright-format/1.0/ Source: https://github.com/jewettaij/moltemplate Upstream-Name: moltemplate Upstream-Contact: Andrew Jewett <jewett.aij@gmail.com> Files: * Copyright: 2013, Andrew Jewett <jewett.aij@gmail.com>, University of California Santa Barbara License: MIT Files: debian/* Copyright: 2025 Drew Parsons <dparsons@debian.org> License: MIT License: MIT Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: . The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. . THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. | |
| control file for python3-moltemplate_2.22.4-1_all.deb (click to toggle) | |
|---|---|
| Package: | python3-moltemplate |
| Source: | moltemplate |
| Version: | 2.22.4-1 |
| Architecture: | all |
| Maintainer: | Drew Parsons <dparsons@debian.org> |
| Installed-Size: | 9077 |
| Depends: | python3-numpy, python3:any |
| Suggests: | moltemplate-doc |
| Section: | science |
| Priority: | optional |
| Homepage: | https://moltemplate.org/ |
| Description: | text-based molecule builder for LAMMPS Moltemplate is a general cross-platform text-based molecule builder for LAMMPS. Moltemplate was intended for building custom coarse-grained molecular models, but it can be used to prepare realistic all-atom simulations as well. It supports the ATB molecule database, as well as a wide variety of existing force fields and models including: OPLSAA (2023) , OPLSUA (2008) , LOPLS (2015) , AMBER (GAFF,GAFF2) , DREIDING , COMPASS , MOLC , TraPPE (1998) , EFF , mW , ELBA (water) , and oxDNA2 . But it can also be used to build molecules using any of the exotic force fields (and atom styles) available in LAMMPS, including new force fields created by modifying the LAMMPS source code. (Note: Careful selection of atom types is necessary. Moltemplate does not support atom typing, and is not suitable for all-atom protein simulations.) 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 inter-operable with ATB, LigParGen, AmberTools, OpenBabel, RED-server, VMD, topotools, PACKMOL, EMC, CellPACK, Vipster, struc2lammpsdf, and any other program that generates MOL2 or LAMMPS DATA (.lmpdat) files (by using the mol22lt.py and ltemplify.py file converters). . This package installs the executable scripts and library for Python 3. |
| contents of python3-moltemplate_2.22.4-1_all.deb (click to toggle) | |
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drwxr-xr-x root/root 0 2025-10-21 21:03 ./ drwxr-xr-x root/root 0 2025-10-21 21:03 ./usr/ drwxr-xr-x root/root 0 2025-10-21 21:03 ./usr/bin/ -rwxr-xr-x root/root 992 2025-10-21 21:03 ./usr/bin/bonds_by_type.py -rwxr-xr-x root/root 994 2025-10-21 21:03 ./usr/bin/charge_by_bond.py -rwxr-xr-x root/root 10854 2025-08-18 20:37 ./usr/bin/cleanup_moltemplate.sh -rwxr-xr-x root/root 984 2025-10-21 21:03 ./usr/bin/dump2data.py -rwxr-xr-x root/root 47209 2025-08-18 20:37 ./usr/bin/emoltemplate.sh -rwxr-xr-x root/root 978 2025-10-21 21:03 ./usr/bin/ettree.py -rwxr-xr-x root/root 1020 2025-10-21 21:03 ./usr/bin/extract_espresso_atom_types.py -rwxr-xr-x root/root 1004 2025-10-21 21:03 ./usr/bin/extract_lammps_data.py -rwxr-xr-x root/root 986 2025-10-21 21:03 ./usr/bin/genpoly_lt.py -rwxr-xr-x root/root 1000 2025-10-21 21:03 ./usr/bin/genpoly_modify_lt.py -rwxr-xr-x root/root 1000 2025-10-21 21:03 ./usr/bin/interpolate_curve.py -rwxr-xr-x root/root 984 2025-10-21 21:03 ./usr/bin/ltemplify.py -rwxr-xr-x root/root 978 2025-10-21 21:03 ./usr/bin/lttree.py -rwxr-xr-x root/root 990 2025-10-21 21:03 ./usr/bin/lttree_check.py -rwxr-xr-x root/root 1002 2025-10-21 21:03 ./usr/bin/lttree_postprocess.py -rwxr-xr-x root/root 980 2025-10-21 21:03 ./usr/bin/mol22lt.py -rwxr-xr-x root/root 4125 2025-08-18 20:37 ./usr/bin/molc.sh -rwxr-xr-x root/root 113369 2025-08-18 20:37 ./usr/bin/moltemplate.sh -rwxr-xr-x root/root 992 2025-10-21 21:03 ./usr/bin/nbody_by_type.py -rwxr-xr-x root/root 1020 2025-10-21 21:03 ./usr/bin/nbody_fix_ttree_assignments.py -rwxr-xr-x root/root 1004 2025-10-21 21:03 ./usr/bin/nbody_reorder_atoms.py -rwxr-xr-x root/root 228 2025-08-18 20:37 ./usr/bin/pdb2crds.awk -rwxr-xr-x root/root 980 2025-10-21 21:03 ./usr/bin/pdbsort.py -rwxr-xr-x root/root 1002 2025-10-21 21:03 ./usr/bin/postprocess_coeffs.py -rwxr-xr-x root/root 1014 2025-10-21 21:03 ./usr/bin/postprocess_input_script.py -rwxr-xr-x root/root 982 2025-10-21 21:03 ./usr/bin/raw2data.py -rwxr-xr-x root/root 996 2025-10-21 21:03 ./usr/bin/recenter_coords.py -rwxr-xr-x root/root 1010 2025-10-21 21:03 ./usr/bin/remove_duplicate_atoms.py -rwxr-xr-x root/root 1012 2025-10-21 21:03 ./usr/bin/remove_duplicates_nbody.py -rwxr-xr-x root/root 1018 2025-10-21 21:03 ./usr/bin/renumber_DATA_first_column.py -rwxr-xr-x root/root 976 2025-10-21 21:03 ./usr/bin/ttree.py -rwxr-xr-x root/root 990 2025-10-21 21:03 ./usr/bin/ttree_render.py drwxr-xr-x root/root 0 2025-10-21 21:03 ./usr/lib/ drwxr-xr-x root/root 0 2025-10-21 21:03 ./usr/lib/python3/ drwxr-xr-x root/root 0 2025-10-21 21:03 ./usr/lib/python3/dist-packages/ drwxr-xr-x root/root 0 2025-10-21 21:03 ./usr/lib/python3/dist-packages/moltemplate/ -rw-r--r-- root/root 3573 2025-08-18 20:37 ./usr/lib/python3/dist-packages/moltemplate/__init__.py -rw-r--r-- root/root 38735 2025-08-18 20:37 ./usr/lib/python3/dist-packages/moltemplate/amber2lt.py -rw-r--r-- root/root 16437 2025-08-18 20:37 ./usr/lib/python3/dist-packages/moltemplate/bonds_by_type.py -rw-r--r-- 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NOTE: Copyright is the same as moltemplate-doc (moltemplate-doc_2.22.4-1_all.deb). Format: https://www.debian.org/doc/packaging-manuals/copyright-format/1.0/ Source: https://github.com/jewettaij/moltemplate Upstream-Name: moltemplate Upstream-Contact: Andrew Jewett <jewett.aij@gmail.com> Files: * Copyright: 2013, Andrew Jewett <jewett.aij@gmail.com>, University of California Santa Barbara License: MIT Files: debian/* Copyright: 2025 Drew Parsons <dparsons@debian.org> License: MIT License: MIT Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: . The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. . THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. | |
Timestamp: 21.10.2025 / 22:03:07 (UTC)