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Author SHA1 Message Date
pull[bot] 1ea0dfeeb8
Merge f3d405a1e3 into 6ba1707fea 2024-06-24 19:31:29 +00:00
Acetylsalicylsaeure f3d405a1e3
mopac: add page (#13122)
Co-authored-by: Sebastiaan Speck <12570668+sebastiaanspeck@users.noreply.github.com>
Co-authored-by: K.B.Dharun Krishna <kbdharunkrishna@gmail.com>
Co-authored-by: spageektti <git@spageektti.cc>
2024-06-24 21:31:25 +02:00
Michael Hall 945af4bc70
sort: add multiple columns example (#13094) 2024-06-24 20:30:39 +02:00
Sebastiaan Speck 036f329b5b
alex, age-keygen, accelerate, airdecap-ng, airshare: fix link typo (#13123)
alex, age-keygen, accelerate, airdecap-ng, airshare: update link
2024-06-24 18:48:58 +02:00
Sebastiaan Speck 5579f8d082
git-add: update Dutch translation (#13124) 2024-06-24 14:59:44 +02:00
8 changed files with 25 additions and 9 deletions

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@ -11,6 +11,10 @@
`git add -A`
- Voeg alle bestanden toe in de huidige map:
`git add .`
- Voeg alleen al bijgehouden bestanden toe:
`git add -u`

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@ -23,6 +23,10 @@
`sort --field-separator={{:}} --key={{3n}} {{/etc/passwd}}`
- As above, but when items in the 3rd field are equal, sort by the 4th field by numbers with exponents:
`sort -t {{:}} -k {{3,3n}} -k {{4,4g}} {{/etc/passwd}}`
- Sort a file preserving only unique lines:
`sort --unique {{path/to/file}}`
@ -30,7 +34,3 @@
- Sort a file, printing the output to the specified output file (can be used to sort a file in-place):
`sort --output={{path/to/file}} {{path/to/file}}`
- Sort numbers with exponents:
`sort --general-numeric-sort {{path/to/file}}`

12
pages/linux/mopac.md Normal file
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# mopac
> MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation.
> More information: <https://github.com/openmopac/mopac>.
- Perform calculations according to an input file (`.mop`, `.dat`, and `.arc`):
`mopac {{path/to/input_file}}`
- Minimal working example with HF that writes to the current directory and streams the output file:
`touch test.out; echo "PM7\n#comment\n\nH 0.95506 0.05781 -0.03133\nF 1.89426 0.05781 -0.03133" > test.mop; mopac test.mop & tail -f test.out`