Candidate_v1.7.1
stable
v1.7.1
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Last change
on this file was 802a9d, checked in by Frederik Heber <frederik.heber@…>, 3 weeks ago |
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Adds scripts to generate a bond table.
- one python script for the computation and a bash script to
call it. With this split, we can easily parallelize the
computations to make use of JobMarket's multiple workers.
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-
Property mode
set to
100644
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File size:
859 bytes
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| 1 | Generate_bondtable creates bond table files that can be read via `--bondtable` into molecuilder
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| 2 |
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| 3 | ==========================================================
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| 4 |
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| 5 | Usage:
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| 6 | generate_bondtable.sh <basename> [option1 value1...]
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| 7 |
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| 8 | ==========================================================
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| 9 |
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| 10 | o List of name-value options:
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| 11 |
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| 12 | server-address
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| 13 | Shortcut: H
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| 14 | Default: none
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| 15 |
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| 16 | Address of the JobMarket server for computing ab-initio forces.
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| 17 |
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| 18 | server-port
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| 19 | Shortcut: p
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| 20 | Default: none
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| 21 |
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| 22 | Port of the JobMarket server for computing ab-initio forces.
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| 23 |
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| 24 | output-file
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| 25 | Shortcut: o
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| 26 | Default: none
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| 27 |
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| 28 | Write the resulting bond table (tab-separated file with columns element1, element2, distance)
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| 29 | to this file.
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| 30 |
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| 31 | basis-set
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| 32 | Shortcut: b
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| 33 | Default: 6-31G (see mpqc's basis sets)
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| 34 |
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| 35 | Basis set to use with theory CLHF in mpqc calculations.
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