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abinit / pseudo_dojo

Python framework for generating and validating pseudo potentials
http://www.pseudo-dojo.org/
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speudos and phonon plotter #30

Closed setten closed 9 years ago

setten commented 9 years ago

did you try the dojodata.py figures . ?

Michiel van Setten UCL, NAPS mjvansetten@gmail.com michiel.vansetten@uclouvain.be 010 478824

'"Although the way may not be obvious at first unless you're Dutch" from The Zen of Python

On 26 Aug 2015, at 18:05, gmatteo wrote:

Merged #30.

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gmatteo commented 9 years ago

→ ../scripts/dojodata.py figures ONCVPSP-PBE-MC2/ Traceback (most recent call last): File "../scripts/dojodata.py", line 709, in sys.exit(main()) File "../scripts/dojodata.py", line 692, in main globals()"dojo_" + options.command File "../scripts/dojodata.py", line 47, in dojo_figures 'low_ecut_hint', 'normal_ecut_hint', 'high_ecut_hint')} File "../scripts/dojodata.py", line 44, in l = {k: getattr(best, k) for k in ('name', 'Z', 'high_b0_GPa', 'high_b1', 'high_v0', 'high_dfact_meV', File "/Users/gmatteo/Library/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/pandas/core/generic.py", line 2150, in getattr (type(self).name, name)) AttributeError: 'Series' object has no attribute 'low_phonon'

On Wed, Aug 26, 2015 at 6:09 PM, Michiel van Setten < notifications@github.com> wrote:

did you try the dojodata.py figures . ?

Michiel van Setten UCL, NAPS mjvansetten@gmail.com michiel.vansetten@uclouvain.be 010 478824

'"Although the way may not be obvious at first unless you're Dutch" from The Zen of Python

On 26 Aug 2015, at 18:05, gmatteo wrote:

Merged #30.

— Reply to this email directly or view it on GitHub.

— Reply to this email directly or view it on GitHub https://github.com/gmatteo/pseudo_dojo/pull/30#issuecomment-135081657.

Nel 1969, con la potenza di calcolo di due Commodore 64, l'uomo è riuscito a sbarcare sulla luna. Oggi, per far girare decentemente Windows Vista, serve 1GB di RAM... qualcosa deve essere andato storto

setten commented 9 years ago

did you also merge my pymatgen pull request ?

Michiel van Setten UCL, NAPS mjvansetten@gmail.com michiel.vansetten@uclouvain.be 010 478824

'"Although the way may not be obvious at first unless you're Dutch" from The Zen of Python

On 26 Aug 2015, at 21:00, gmatteo wrote:

→ ../scripts/dojodata.py figures ONCVPSP-PBE-MC2/ Traceback (most recent call last): File "../scripts/dojodata.py", line 709, in sys.exit(main()) File "../scripts/dojodata.py", line 692, in main globals()"dojo_" + options.command File "../scripts/dojodata.py", line 47, in dojo_figures 'low_ecut_hint', 'normal_ecut_hint', 'high_ecut_hint')} File "../scripts/dojodata.py", line 44, in l = {k: getattr(best, k) for k in ('name', 'Z', 'high_b0_GPa', 'high_b1', 'high_v0', 'high_dfact_meV', File "/Users/gmatteo/Library/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/pandas/core/generic.py", line 2150, in getattr (type(self).name, name)) AttributeError: 'Series' object has no attribute 'low_phonon'

On Wed, Aug 26, 2015 at 6:09 PM, Michiel van Setten < notifications@github.com> wrote:

did you try the dojodata.py figures . ?

Michiel van Setten UCL, NAPS mjvansetten@gmail.com michiel.vansetten@uclouvain.be 010 478824

'"Although the way may not be obvious at first unless you're Dutch" from The Zen of Python

On 26 Aug 2015, at 18:05, gmatteo wrote:

Merged #30.

— Reply to this email directly or view it on GitHub.

— Reply to this email directly or view it on GitHub https://github.com/gmatteo/pseudo_dojo/pull/30#issuecomment-135081657.

Nel 1969, con la potenza di calcolo di due Commodore 64, l'uomo è riuscito a sbarcare sulla luna. Oggi, per far girare decentemente Windows Vista, serve 1GB di RAM... qualcosa deve essere andato storto — Reply to this email directly or view it on GitHub.

gmatteo commented 9 years ago

It works if I do

cd pseudo_dojo/pseudos/ONCVPSP-PBE && dojodata.py figures .

whereas

cd seudo_dojo/pseudos/ && dojodata.py figures ONCVPSP-PBE

fails because of

outfile = name+'/'+out

that is relative and not absolute (btw: os.path.join instead of "/")

btw: the plots are nice and very useful

On Wed, Aug 26, 2015 at 11:07 PM, Michiel van Setten < notifications@github.com> wrote:

did you also merge my pymatgen pull request ?

Michiel van Setten UCL, NAPS mjvansetten@gmail.com michiel.vansetten@uclouvain.be 010 478824

'"Although the way may not be obvious at first unless you're Dutch" from The Zen of Python

On 26 Aug 2015, at 21:00, gmatteo wrote:

→ ../scripts/dojodata.py figures ONCVPSP-PBE-MC2/ Traceback (most recent call last): File "../scripts/dojodata.py", line 709, in sys.exit(main()) File "../scripts/dojodata.py", line 692, in main globals()"dojo_" + options.command File "../scripts/dojodata.py", line 47, in dojo_figures 'low_ecut_hint', 'normal_ecut_hint', 'high_ecut_hint')} File "../scripts/dojodata.py", line 44, in l = {k: getattr(best, k) for k in ('name', 'Z', 'high_b0_GPa', 'high_b1', 'high_v0', 'high_dfact_meV', File

"/Users/gmatteo/Library/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/pandas/core/generic.py", line 2150, in getattr (type(self).name, name)) AttributeError: 'Series' object has no attribute 'low_phonon'

On Wed, Aug 26, 2015 at 6:09 PM, Michiel van Setten < notifications@github.com> wrote:

did you try the dojodata.py figures . ?

Michiel van Setten UCL, NAPS mjvansetten@gmail.com michiel.vansetten@uclouvain.be 010 478824

'"Although the way may not be obvious at first unless you're Dutch" from The Zen of Python

On 26 Aug 2015, at 18:05, gmatteo wrote:

Merged #30.

— Reply to this email directly or view it on GitHub.

— Reply to this email directly or view it on GitHub <https://github.com/gmatteo/pseudo_dojo/pull/30#issuecomment-135081657 .

Nel 1969, con la potenza di calcolo di due Commodore 64, l'uomo è riuscito a sbarcare sulla luna. Oggi, per far girare decentemente Windows Vista, serve 1GB di RAM... qualcosa deve essere andato storto — Reply to this email directly or view it on GitHub.

— Reply to this email directly or view it on GitHub https://github.com/gmatteo/pseudo_dojo/pull/30#issuecomment-135170751.

Nel 1969, con la potenza di calcolo di due Commodore 64, l'uomo è riuscito a sbarcare sulla luna. Oggi, per far girare decentemente Windows Vista, serve 1GB di RAM... qualcosa deve essere andato storto

setten commented 9 years ago

I'll fix that

I'm now working on different sortings. now we take the pseudo per element that has the lowest df, I'm adding options for the selecting based on the amount of valence electrons.

Michiel van Setten UCL, NAPS mjvansetten@gmail.com michiel.vansetten@uclouvain.be 010 478824

'"Although the way may not be obvious at first unless you're Dutch" from The Zen of Python

On 27 Aug 2015, at 00:08, gmatteo wrote:

It works if I do

cd pseudo_dojo/pseudos/ONCVPSP-PBE && dojodata.py figures .

whereas

cd seudo_dojo/pseudos/ && dojodata.py figures ONCVPSP-PBE

fails because of

outfile = name+'/'+out

that is relative and not absolute (btw: os.path.join instead of "/")

btw: the plots are nice and very useful

On Wed, Aug 26, 2015 at 11:07 PM, Michiel van Setten < notifications@github.com> wrote:

did you also merge my pymatgen pull request ?

Michiel van Setten UCL, NAPS mjvansetten@gmail.com michiel.vansetten@uclouvain.be 010 478824

'"Although the way may not be obvious at first unless you're Dutch" from The Zen of Python

On 26 Aug 2015, at 21:00, gmatteo wrote:

→ ../scripts/dojodata.py figures ONCVPSP-PBE-MC2/ Traceback (most recent call last): File "../scripts/dojodata.py", line 709, in sys.exit(main()) File "../scripts/dojodata.py", line 692, in main globals()"dojo_" + options.command File "../scripts/dojodata.py", line 47, in dojo_figures 'low_ecut_hint', 'normal_ecut_hint', 'high_ecut_hint')} File "../scripts/dojodata.py", line 44, in l = {k: getattr(best, k) for k in ('name', 'Z', 'high_b0_GPa', 'high_b1', 'high_v0', 'high_dfact_meV', File

"/Users/gmatteo/Library/Enthought/Canopy_64bit/User/lib/python2.7/site-packages/pandas/core/generic.py", line 2150, in getattr (type(self).name, name)) AttributeError: 'Series' object has no attribute 'low_phonon'

On Wed, Aug 26, 2015 at 6:09 PM, Michiel van Setten < notifications@github.com> wrote:

did you try the dojodata.py figures . ?

Michiel van Setten UCL, NAPS mjvansetten@gmail.com michiel.vansetten@uclouvain.be 010 478824

'"Although the way may not be obvious at first unless you're Dutch" from The Zen of Python

On 26 Aug 2015, at 18:05, gmatteo wrote:

Merged #30.

— Reply to this email directly or view it on GitHub.

— Reply to this email directly or view it on GitHub <https://github.com/gmatteo/pseudo_dojo/pull/30#issuecomment-135081657 .

Nel 1969, con la potenza di calcolo di due Commodore 64, l'uomo è riuscito a sbarcare sulla luna. Oggi, per far girare decentemente Windows Vista, serve 1GB di RAM... qualcosa deve essere andato storto — Reply to this email directly or view it on GitHub.

— Reply to this email directly or view it on GitHub https://github.com/gmatteo/pseudo_dojo/pull/30#issuecomment-135170751.

Nel 1969, con la potenza di calcolo di due Commodore 64, l'uomo è riuscito a sbarcare sulla luna. Oggi, per far girare decentemente Windows Vista, serve 1GB di RAM... qualcosa deve essere andato storto — Reply to this email directly or view it on GitHub.