XTP_AUTOGEN_MAPPING(1)

📦
version 2025.1 · 3 versions
, in debian trixie, ubuntu questing, ubuntu resolute

💖 xtp_autogen_mapping — bestie edition 💖

okay so this is a General Commands Manual page (section 1, the classic "run it in your shell" zone) for xtp_autogen_mapping, which is part of the VOTCA package. yes the whole thing. we're doing this. grab a snack. 🍓

✨ NAME ✨

xtp_autogen_mapping — literally just a lil piece of the VOTCA package, living its life 🦋

🌸 SYNOPSIS 🌸

xtp_autogen_mapping [OPTIONS]

xtp_autogen_mapping [--help]

like. that's it. that's the whole vibe check. 💅

🎀 DESCRIPTION 🎀

It automatically generates a mapping file. no cap, that's the entire job description. it just. does the thing. for you. so you don't have to. king behavior honestly 👑

🔥 OPTIONS 🔥

here come the options bestie, and there are a lot of them, so strap in:

  • -h, --help — shows you this help message and then dips out. your lil "wait what does this do" button 🫶
  • -pdb, --pdbfile PDBFILE — the PDB coordinate file. this is where your actual coordinates live.
  • -opt, --optimize — turns on optimization of the XYZ and MPS files. glow-up mode ✨
  • -s, --states {n,e,h} [{n,e,h} ...] — picks which states to optimize. you can pass more than one, and the valid choices are n, e, and h.
  • -orca, --orca ORCA — the **full path to the ORCA executable. full path, bestie, don't be cute about it, it needs the whole thing.
  • *-f, --functional *FUNCTIONAL — the DFT functional. you know, the fun part.
  • *-b, --basis *BASIS — the basis set.
  • --nori — do not use the Resolution of Identity approximation. (yes, "nori" = no RI. iconic naming tbh)
  • *-m, --mdname *MDNAME — the name of the molecule in the MD topology. gotta know which one you mean.
  • *-t, --threads *THREADS — how many threads to use in ORCA. give it a reasonable number, it's got places to be 🏃‍♀️
  • --version — shows the program's version number and exits. cute lil "who am i" moment 💀
heads up: the original page renders --nori's description with "approximation" spilling onto the next line, but it's all one thought — no RI for you.

💜 AUTHORS 💜

Written and maintained by the VOTCA Development Team <devs@votca.org>. they're the parents of this codebase, we love them, we respect them 🙈

Copyright 2009-2024 The VOTCA Development Team (http://www.votca.org)

Licensed under the Apache License, Version 2.0 (the "License"); you may not use this file except in compliance with the License. You may obtain a copy of the License at

http://www.apache.org/licenses/LICENSE-2.0

Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License.

fr fr, read the license. it's giving legally binding and we are not playing 💅

okay that's the whole page bestie, we ate and left no crumbs 🎀

and finally, the lil sign-off that lives at the bottom of every copy: this came from the VOTCA Development Team, it's the xtp_autogen_mapping User Manual, and it's page XTP_AUTOGEN_MAPPING(1) of the manual set. periodt. 💖

📦 where this page comes from