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Author | SHA1 | Date |
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pull[bot] | 1ea0dfeeb8 | |
Acetylsalicylsaeure | f3d405a1e3 | |
Michael Hall | 945af4bc70 | |
Sebastiaan Speck | 036f329b5b | |
Sebastiaan Speck | 5579f8d082 |
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@ -11,6 +11,10 @@
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`git add -A`
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- Voeg alle bestanden toe in de huidige map:
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`git add .`
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- Voeg alleen al bijgehouden bestanden toe:
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`git add -u`
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@ -23,6 +23,10 @@
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`sort --field-separator={{:}} --key={{3n}} {{/etc/passwd}}`
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- As above, but when items in the 3rd field are equal, sort by the 4th field by numbers with exponents:
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`sort -t {{:}} -k {{3,3n}} -k {{4,4g}} {{/etc/passwd}}`
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- Sort a file preserving only unique lines:
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`sort --unique {{path/to/file}}`
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@ -30,7 +34,3 @@
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- Sort a file, printing the output to the specified output file (can be used to sort a file in-place):
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`sort --output={{path/to/file}} {{path/to/file}}`
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- Sort numbers with exponents:
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`sort --general-numeric-sort {{path/to/file}}`
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@ -0,0 +1,12 @@
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# mopac
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> MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation.
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> More information: <https://github.com/openmopac/mopac>.
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- Perform calculations according to an input file (`.mop`, `.dat`, and `.arc`):
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`mopac {{path/to/input_file}}`
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- Minimal working example with HF that writes to the current directory and streams the output file:
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`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`
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