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