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11 May 2021
@chronum:matrix.orgAnubhab HaldarI have not once in my life seen flake8 screen this hard.23:26:52
@chronum:matrix.orgAnubhab HaldarThis is a religious experience.23:26:57
@chronum:matrix.orgAnubhab HaldarOkay so given the sheer23:28:04
@chronum:matrix.orgAnubhab Haldargirth23:28:06
@chronum:matrix.orgAnubhab Haldarof this MR23:28:08
@chronum:matrix.orgAnubhab HaldarHow do I properly add the files to commit?23:28:17
@chronum:matrix.orgAnubhab HaldarDo I just git add . and close my eyes?23:28:33
@askhl:matrix.orgAsk Hjorth LarsenUse git diff to see the differences. Some files will have many changes and others few.23:28:54
@askhl:matrix.orgAsk Hjorth Larsen We don't want too big changes in one go. 23:29:09
@askhl:matrix.orgAsk Hjorth LarsenSo add one file if it has many changes, or a few files if it's more moderate. Then commit that.23:29:48
@askhl:matrix.orgAsk Hjorth LarsenRun the tests now and then, maybe stashing the pending changes. It would be nice if most of the commits pass the tests.23:31:50
@askhl:matrix.orgAsk Hjorth LarsenDo small chunks in the beginning and larger chunks when you're more certain.23:32:10
@chronum:matrix.orgAnubhab HaldarRight right.23:32:31
12 May 2021
@ajjackson:matrix.orgAdam JacksonIf you're an Emacs user, Magit has a nice feature for scrolling through all your changes and choosing which to stage. (Can include sub-file chunks if you like.)07:40:47
@thekolp:matrix.orgthekolp Hi, is there an ASE feature that will allow me to extract effective mass from FHI-AIMS band structure calculation?19:06:21
@mjwaters:matrix.orgmjwaters I don't think there is one yet. I've used SUMO in the past, which I found nice. Adam Jackson is the best person to ask about this details. 19:27:34
@ajjackson:matrix.orgAdam JacksonI suggest effmass, which recently gained native support for FHI-aims as well as ASE stuff19:28:25
@ajjackson:matrix.orgAdam Jacksongithub.com/lucydot/effmass19:29:25
@mjwaters:matrix.orgmjwatersWhat would be the ASE way to do it? Fit a quadratic near the band path kinks? 19:30:06
@ajjackson:matrix.orgAdam JacksonOther models exist but yeah that's what Sumo does19:34:07
@mjwaters:matrix.orgmjwatersAt some point, I'd like to see how bad it is to take the irrkpts and expand them onto a full bz grid and then use ik-differentiation. 19:34:32
@chronum:matrix.orgAnubhab HaldarI tried effmass, and it gave me strange nonsense for a spinpolarized thing. Does it actually work for spinpolarized systems?19:34:38
@mjwaters:matrix.orgmjwatersThen I'd see how badly it performs. ...for interpolation.19:34:42
@mjwaters:matrix.orgmjwaters * Then I'd see how badly it performs. ...for interpolation.19:35:05
@mjwaters:matrix.orgmjwaters
In reply to @ajjackson:matrix.org
Other models exist but yeah that's what Sumo does
How bad would that be to generically add to ASE?
19:37:15
@thekolp:matrix.orgthekolp
In reply to @ajjackson:matrix.org
github.com/lucydot/effmass
That seems perfect!! Thanks a lot
19:37:18
@ajjackson:matrix.orgAdam Jackson
In reply to @chronum:matrix.org
I tried effmass, and it gave me strange nonsense for a spinpolarized thing. Does it actually work for spinpolarized systems?
Pretty sure it did when I reviewed it for JOSS! Did you raise an issue?
19:39:01
@chronum:matrix.orgAnubhab HaldarI did not because I didn't do it on official time. I'll try it against sometime soon with a nice reproducible script and send an issue out.19:42:24
@thekolp:matrix.orgthekolp
In reply to @ajjackson:matrix.org
github.com/lucydot/effmass

I get following error. Any idea?

Welcome to effmass 2.0.0 🎈
? Which DFT code have you used to generate the bandstructure? FHI-aims
? What's the path to your FHI-aims output files? ./
? How far (in eV) from the CBM (VBM) would you like me to search for minima (maxima)? 0.05
? What would you like the energy range (in eV) of each segment to be? 0.5
? Which values would you like me to calculate? done (2 selections)
? Would you like me to save a plot of the band segments? Yes
? Would you like me to save a summary file? Yes
Reading in data...
Traceback (most recent call last):
  File "/---/---/.conda/envs/ase-env/bin/effmass", line 8, in <module>
    sys.exit(cli())
  File "/---/---/.conda/envs/ase-env/lib/python3.6/site-packages/effmass/cli.py", line 83, in cli
    data = inputs.DataAims(pathname)
  File "/---/---/.conda/envs/ase-env/lib/python3.6/site-packages/effmass/inputs.py", line 475, in __init__
    path_list.append(int(words[8]))
IndexError: list index out of range
20:05:15
@ajjackson:matrix.orgAdam JacksonNot really, maybe raise it on the effmass tracker?20:47:50

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