Demet #2317
Demet #2317
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…elop updates for supermucNG
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Can one of the admins verify this patch? |
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NB: it will take me a bit to get to this as I am (and others are) currently on a steep ramp for both proposal writing and March meeting. |
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No problem. Thanks! Ron
… On Feb 26, 2020, at 8:24 AM, Jaron T. Krogel ***@***.***> wrote:
NB: it will take me a bit to get to this as I am (and others are) currently on a steep ramp for both proposal writing and March meeting.
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| @@ -0,0 +1,52 @@ | |||
| #! /usr/bin/env python | |||
There was a problem hiding this comment.
This file is an executable. Please move to nexus/bin.
| @@ -0,0 +1,52 @@ | |||
| #! /usr/bin/env python | |||
There was a problem hiding this comment.
Also an executable. Move to nexus/bin.
| # equilibration and autocorrelation time specified | ||
| #print pa.md_statistics(equil=20,autocorr=45) | ||
| #end if | ||
| pa.md_plots(filename,int(begin),removeskips=removeskips,startfromone=startfromone) |
| # equilibration and autocorrelation time specified | ||
| #print pa.md_statistics(equil=20,autocorr=45) | ||
| #end if | ||
| pa.md_plots(filename,int(begin),removeskips=removeskips,startfromone=startfromone) |
| self.md_data = md | ||
| self.md_stats = self.md_statistics() | ||
| return | ||
| #end if |
| @@ -242,17 +249,6 @@ def analyze(self): | |||
| read_rel = False | |||
| for i in xrange(len(lines)): | |||
| l = lines[i] | |||
| data_file = os.path.join(datadir,cont.prefix+'.xml') | ||
| #end if | ||
| data = read_qexml(data_file) | ||
| data = read_qexml(os.path.join(datadir,'data-file.xml')) |
There was a problem hiding this comment.
Restore alternate xml data path.
| @@ -930,6 +868,85 @@ def plot_bandstructure(self, filename=None, filepath=None, max_min_e = None, sho | |||
| show() | |||
| #end if | |||
| #end def plot_bandstructure | |||
| def md_statistics(self,equil=None,autocorr=None): | |||
| @@ -930,6 +868,85 @@ def plot_bandstructure(self, filename=None, filepath=None, max_min_e = None, sho | |||
| show() | |||
| #end if | |||
| #end def plot_bandstructure | |||
| def md_statistics(self,equil=None,autocorr=None): | |||
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md_statistics and md_plots appear to be repeated with some variations in a few files. Is there a good way to consolidate and avoid duplication?
| @@ -906,7 +906,6 @@ class ee(Section): | |||
| #end for | |||
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| exit_ = exit | |||
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Restore alias for exit function.
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Note: the updates here should be checked against the test added in #2362. |
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Closing this as stale. Would be happy to review a freshened and up to date version. I would add any utilities separately from new machine support. An example of adding a new machine that was merged is at #4598 . |
Please review the developer documentation
on the wiki of this project that contains help and requirements.
Proposed changes
Added internal energy and smearing energy to analysis for pwscf in nexus
Describe what this PR changes and why. If it closes an issue, link to it here
with a supported keyword.
What type(s) of changes does this code introduce?
Delete the items that do not apply
Does this introduce a breaking change?
What systems has this change been tested on?
tomcat3
Checklist
Update the following with a yes where the items apply. If you're unsure about any of them, don't hesitate to ask. This is
simply a reminder of what we are going to look for before merging your code.
No. Code added or changed in the PR has been clang-formatted
No. This PR adds tests to cover any new code, or to catch a bug that is being fixed
No. Documentation has been added (if appropriate)