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Ivan Kondov
grk2450-fireworks-tutorial
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17e86bf8
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17e86bf8
authored
4 years ago
by
Ivan Kondov
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small formatting changes and typo corrections
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docs/advanced.rst
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17e86bf8
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@@ -258,8 +258,8 @@ Building up a workflow as you go
Very often in a research project one does not know the workflow final structure
at the beginning. In FireWorks one can extend exiting workflows on the LaunchPad
du
t
ing their whole lifetime, i.e. it does not matter whether the workflow has
been just added, is running or completed. A
n
simple example for extending a
du
r
ing their whole lifetime, i.e. it does not matter whether the workflow has
been just added, is running or completed. A simple example for extending a
workflow is given in __ Exercise 4: Extending a workflow __. Here, the
example shows how a workflow with a single Firework performing a structure
relaxation can be exteded with a Firework performing normal mode analysis::
...
...
@@ -267,19 +267,19 @@ relaxation can be exteded with a Firework performing normal mode analysis::
cd inputs
lpad add -c water-turbomole_relax.yaml
lpad get_wflows -q '{"name": "H2O normal modes - extend as you go"}'
:
:
# output
:
state: READY
name: H2O normal modes - extend as you go--2906
created_on": 2021-02-18T14:39:54.065000
states_list: REA
cd ../launches
qlaunch -q ../config/qadapter_fh2_turbomole.yaml -w ../config/fworker_fh2_turbomole.yaml singleshot
After the job has been completed:
After the job has been completed:
:
lpad -o yaml get_wflows -q '{"name": "H2O normal modes - extend as you go"}'
::
# output
created_on: '2021-02-18T14:39:54.065000'
name: H2O normal modes - extend as you go--2906
state: COMPLETED
...
...
@@ -291,7 +291,7 @@ from the workflow::
cd ../inputs
lpad append_wflow -i 2906 -f water-turbomole_freqs.yaml
lpad -o yaml get_wflows -q '{"name": "H2O normal modes - extend as you go"}'
:
:
# output
:
name: H2O normal modes - extend as you go--2906
state: RUNNING
states_list: C-REA
...
...
@@ -299,6 +299,7 @@ from the workflow::
cd ../launches
qlaunch -q ../config/qadapter_fh2_turbomole.yaml -w ../config/fworker_fh2_turbomole.yaml singleshot
lpad -o yaml get_wflows -q '{"name": "H2O normal modes - extend as you go"}'
# output:
created_on: '2021-02-18T14:39:54.065000'
name: H2O normal modes - extend as you go--2906
state: COMPLETED
...
...
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