band-unfolding / bandup

BandUP: Band Unfolding code for Plane-wave based calculations

BandUP: Band Unfolding code for Plane-wave based calculations

Copyright (C) 2013-2017 Paulo V. C. Medeiros - [email protected]

Please visit http://www.ifm.liu.se/theomod/compphys/band-unfolding

BandUP is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

BandUP is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with BandUP. If not, see http://www.gnu.org/licenses/.

Currently supported plane-wave codes

At the moment, BandUP can parse wavefunctions generated by:

• VASP
• Quantum ESPRESSO
• ABINIT
• CASTEP (tested with the academic version; currently only available on request)

If you would like support to other plane-wave (PW) code(s) to be added to BandUP, then:

• Please send me a subroutine that reads the wavefunctions produced by your PW code. Take a look at the routines we have already implemented for the supported PW codes to have an idea of how your subroutine's interface should look like. I am more than happy to assist you with this.
• If you don't know how to write such a subroutine, then, of course, I'll do my best to help you out anyway, so please contact me. Due to limitations in time and resources, however, I unfortunately cannot guarantee to be able to do this as quickly as you (and I, for that matter) would wish.

How to compile BandUP

Run the build script:

               ./build 

A symlink named bandup will be created, in the same directory, if compilation is successful. This is a single executable that wraps all BandUP main functionalities:

• Getting SC-Kpoints pre-unfolding (task kpts-sc-get)
• Actual unfolding code (task unfold)
• Plotting (task plot)
• Atom/orbital-decomposed unfolded band structure (task projected-unfold, currently only available for VASP)

If installation doesn't go well, please double-check the system requirements (below) and make sure they have all been fulfilled. If you still cannot install BandUP after having done this, then please contact us. But I insist: Check the system requirements first. Most installation problems reported to us are caused by failure to do so!

For more information (usage, choosing compilers, etc.), please run:

               ./build -h

How to use BandUP

The easiest way to understand how BandUP works is by going through the examples under the tutorial directory.

If you keep the directory structure used in the examples, BandUP will look for input/output files in the appropriate directories (step_1*, step_2*, etc.). Otherwise, you'll need to copy/link them manually to wherever you intend to run BandUP, or, alternatively, you'll need to use the task-specific options to inform BandUP about the location of these files (see below).

The general syntax for bandup is (since v3.0.0):

               bandup <task> <task_options>

For help about available tasks and general usage, please run:

               bandup -h 

For help about a particular task, please run:

               bandup <task> -h 

If what you wish BandUP to do is not covered in the tutorials, and information about it is not available through the use of the -h options discussed above, then please contact us.

System requirements:

• Unix environment
  • Preferably Linux
• Fortran 95 and C compilers
  • Preferably Intel compilers (ifort and icc), v>=15.0.3
  • Should work with GNU compilers (gfortran and gcc) v>=5.2
• Python 2.X (X>=7) (NB: Mandatory since BandUP V3.0.0)

  • Mandatory non-standard Python packages (maybe you already have them; only worry about this if the code fails):

    • numpy
    • scipy
    • matplotlib
    • six

  • Optional: Either PyQt4 or PyQt5

    • This is only needed if you wish to use the GUI version of the plotting tool.
    • If the GUI doesn't work with you, you can keep using the plotting tool through the command line, just as usual. I'd appreciate, anyway, it if you'd let me know should this happen -- even though I can't promise to provide quick assistance with GUI-related issues, as everything can be done without it.

  • If you don't have any of the packages listed above, you can easily install them using, e.g., pip. For instance,

              pip install --upgrade --user matplotlib
    

    should make matplotlib available in your Python install.

  • Standard python library modules used (just for reference; this list might even be incomplete):

    • argparse
    • os
    • sys
    • time
    • subprocess
    • fractions
    • json
    • shutil
    • collections
    • glob
    • pickle
    • errno
    • itertools
    • warnings

  • Please let me know if I've forgotten to list any other non-standard python package!

Publications:

If you use BandUP (or any part or modified version of it) in your work, you should:

• State EXPLICITLY that you've used the BandUP code (or a modified version of it, if this is the case).
• Read and cite the following papers (and the appropriate references therein):

Paulo V. C. Medeiros, Sven Stafström, and Jonas Björk, Phys. Rev. B 89, 041407(R) (2014)
Paulo V. C. Medeiros, Stepan S. Tsirkin, Sven Stafström, and Jonas Björk, Phys. Rev. B 91, 041116(R) (2015)

An appropriate way of acknowledging the use of BandUP in your publications would be, for instance, adding a sentence like:

     "The unfolding has been performed using the BandUP code"

followed by the citation to our papers.

A constantly growing list of publications using BandUP is available at http://www.ifm.liu.se/theomod/compphys/band-unfolding/publications

IMPORTANT: Major changes in V3.0.0:

As of May 2017, you should use the executable bandup for all BandUP tasks. This is a Python script that provides an interface to the fortran binaries that needed to be executed directly in previous versions.

The new bandup script also provides a plot task which reimplements the previously available plotting tool and its GUI -- both of which no longer exist as individual scripts since v3.0.0.

The individual fortran executables maintain back-compatibility, and can be found under the src dir if compilation succeeds. The older (v<3) bash scripts provided in the tutorials, however, will certainly not work with the new executable bandup.

The tutorials have been updated, and new bash scripts have been provided. These are much simpler than their previous counterparts. If you were using the now deprecated scripts in your actual calculations (which you didn't need to), please replace them by the new ones to be able to use BandUP V3.

Note, nonetheless, that you still don't really need any bash script to run BandUP. The ones provided in the tutorials serve primarily as practical tools to illustrate how BandUP can be executed from the command line.

Tips (some of which already mentioned above):

• BandUP accepts some optional arguments and flags. To find out more about them, please use the -h options!

  • For help about the available tasks and general usage, run:

              "bandup -h" 
    

  • For help about a specific task, run:

              bandup <task> -h
    

• Since BandUP's plotting task has a lot of different options, I've given it a GUI. You can launch it by using the option --gui when launching BandUP with the task plot.

  • This requires that either PyQt4 or PyQt5 is available in your python install. If the GUI doesn't work for you, however, you can still make the plots using the command line

• It might be handy placing a symlink to the bandup executable in some directory belonging to your PATH. Alternatively (but less desirably), you can include the current directory in your PATH if you prefer to do so. In either case, you'll then be able to use BandUP, in any directory you may be working at, by simply using the command bandup.

Contributing to BandUP

If you wish to contribute with BandUP by doing some coding, you are more than welcome. Please read the CONTRIBUTING.md file for further instructions.

Please mind that:

Although we have very limited time and resources, we do our best to provide good user support. You can help us to continue to do so by making sure to do the following before writing to us for assistance:

• Certify that all system requirements are met
• Certify that you are using the latest version of BandUP
• Make use of the help (-h) options. Most of the times, what you need is already explained there!

I've tried to make compilation as simple as possible - and it has indeed worked fine with many combinations of compilers, OSs and computers. I cannot, however, guarantee that it will always work smoothly. Please contact us if you have problems with this.

In the calculations and tests I've performed with BandUP so far, I've mostly used Intel compilers (v. 15.0.3) and, a few times, also GNU compilers (v. 5.2). I believe you should have no problem using other versions of ifort/icc, as well as more recent versions of gfortran/gcc. Mind, however, that I cannot guarantee that this will always be the case. It is better to make sure you use the supported compilers (the GNUs are free).

Last, but not least: Always check the results with a critical eye, specially if they don't look the way you think they are supposed to. Please notify me if weird stuff happens and you think it's the code's fault (but do double-check first)!

Have fun!

bandup's Issues

Compatibility with Quantum Espresso 6.4.

There is a big issue related to work with never versions of Quantum Espresso.
As of version 6.4., QE does not support old file format any more (former -D_OLDXML option), so, right now, we are forced to stick with older versions of QE to use with BandUP.

Josip Jakovac

Error while generating the supercell k-path

Hi,

I am trying to do band unfolding of BiSe-NbSe2 misfit structure on NbSe2 hexagonal unit cell. I am using VASP for my calculation. I have already generated the CHGCAR file for the misfit structure (BiSe-NbSe2). I have also done the optimization and band structure calculation NbSe2 primitive cell.

I am getting error while generating the effective band path (supercell band path) for band structure calculation and I got error as:

> ===========================================================================
> 
>                Pre-processing utility "get_SCKPTS_pre_BandUP"
>    >>> Getting the SC-KPTS you'll need for your plane-wave calc. <<<
> 
> 
>  Checking if you are working with the smallest possible SC:
>      * Your SC seems to be a perfect repetition of a smaller PC!
>        > That's OK if you really want it, but using the smallest
>          possible SC will certainly save you some time!
>      * We attempted to find a possible PC associated with it.
>        Please take a look at the file "BandUP_suggestion_of_smaller_SC_based_on_your_input_SC.POSCAR".
> 
>  Checking if working with the smallest possible ref. unit cell:
>      * OK!
>  
>  
> ===========================================================================
>                                      ERROR!!                                                                                                                                                                                                                    
> ===========================================================================
>   The SC and the reference PC that you have chosen are not commensurate!  
>   The choice of the reference PC vectors is very important and can change 
>   a lot the results of unfolding. It is particularly important to always  
>   verify that the SC and the reference PC are commensurate. Otherwise, the
>   calculated spectral weigths will most likely be very small, which will  
>   certainly cause the values of the unfolded delta_Ns to be also small.   
> ===========================================================================
> 
>  
> Traceback (most recent call last):
>   File "/home/au658188/Downloads/bandup-master/bandup", line 73, in <module>
>     run_requested_task(args)
>   File "/home/au658188/Downloads/bandup-master/src/python_interface/bandupy/runners.py", line 73, in run_requested_task
>     run_pre_bandup_tool(args)
>   File "/home/au658188/Downloads/bandup-master/src/python_interface/bandupy/runners.py", line 53, in run_pre_bandup_tool
>     for line in iter(bandup_pre_unf_run.stdout.readline, ''):
>   File "/home/au658188/anaconda3/lib/python3.8/codecs.py", line 322, in decode
>     (result, consumed) = self._buffer_decode(data, self.errors, final)
> UnicodeDecodeError: 'utf-8' codec can't decode byte 0xa0 in position 628: invalid start byte

I am attaching the inputs I have used to generate the SC K-path. Moreover, the suggested POSCAR (supercell) file also seems very different than the one gave as input.
Unfold_on_NbSe2.zip

Please help me to solve this error.

not work with Quantum Espresso 6.5 or beyond

Hi, could anyone tell me how to make it works with Quantum Espresso 6.5 or beyond, please?

Python3 compatiblity

Running bandup kpts under Python3, I get the following error:

Traceback (most recent call last):
  File "/home/e/bjm42/bin/bandup", line 73, in <module>
    run_requested_task(args)
  File "/home/e/bjm42/source/bandup/src/python_interface/bandupy/runners.py", line 73, in run_requested_task
    run_pre_bandup_tool(args)
  File "/home/e/bjm42/source/bandup/src/python_interface/bandupy/runners.py", line 54, in run_pre_bandup_tool
    sys.stdout.write(line)
TypeError: write() argument must be str, not bytes

This looks to me like Python 3 being stricter about byte vs. string IO streams, but could be something entirely different.

UnicodeDecodeError while generating SC k-path

Dear BandUP Developers,

I am getting one error while generating SC k-path. Please help me to solve this problem. I have attached here the inputs.

step_2_get_kpts_to_be_used_in_the_SC_band_struc_calcs.zip

Thanks & regards
Gargee

**===========================================================================
BandUP: Band Unfolding code for Plane-wave based calculations
v3.0.0-beta.6-9-gbd3ff1f, 2021-04-13 18:34:21 +0200
From Git branch: "master"
Compiled using Intel Fortran (ifort) V1910 on Thu Nov 04 10:39:07 2021

Copyright (C) 2013-2017 Paulo V. C. Medeiros

                    Computational Physics Division                     
                    Department of Physics, Chemistry and Biology - IFM 
                    Link񯨮g University                               
                    Sweden                                             
                                                                       
                    Current address:                                   
                    University of Cambridge                            
                    Theory of Condensed Matter (TCM) Group             
                    Department of Physics                              
                    Cavendish Laboratory                               
                    Cambridge, UK                                      
                    Email: [email protected]                             

Please visit www.ifm.liu.se/theomod/compphys/band-unfolding

           Pre-processing utility "get_SCKPTS_pre_BandUP"

Getting the SC-KPTS you'll need for your plane-wave calc. <<<

Checking if you are working with the smallest possible SC:
* OK!

Checking if working with the smallest possible ref. unit cell:
* OK!
Traceback (most recent call last):
File "/home/gargeeb/BandUP/bandup/bandup", line 73, in
run_requested_task(args)
File "/home/gargeeb/BandUP/bandup/src/python_interface/bandupy/runners.py", line 73, in run_requested_task
run_pre_bandup_tool(args)
File "/home/gargeeb/BandUP/bandup/src/python_interface/bandupy/runners.py", line 53, in run_pre_bandup_tool
for line in iter(bandup_pre_unf_run.stdout.readline, ''):
File "/comm/swstack/core/anaconda3/2021.05/lib/python3.8/codecs.py", line 322, in decode
(result, consumed) = self._buffer_decode(data, self.errors, final)
UnicodeDecodeError: 'utf-8' codec can't decode byte 0xcd in position 1556: invalid continuation byte**

Error while executing the ./build command

Hello I am a new user to qe. Whenever I try to execute the command it says the following:
./build
Traceback (most recent call last):
File "./build", line 26, in
from bandupy.files import mkdir
File "/home/satabdee/bandup-master-main/src/python_interface/bandupy/files.py", line 23, in
from scipy.constants import physical_constants
ImportError: No module named scipy.constants

please help

Quetion about BandUp within VASP

Your code is very helpful! Ihave a question whether it is supported in SOC calculation in VASP and provides band projection on specific element or orbitals?

Thank you!

problem

Dear All,
I have just started using Band Up code to unfold bandstructures. I have tried to unfold bandstructure of pristine supercell. For that i have supplied POSCARs of primitive cell and super cell and got the desired result. But in case of defects, where we generally make supercells, how can we define primitive cell? I'm a bit confused here. In case I take pristine primitive cell then the code gives error that they are not commensurate.
Any help would be highly appreciated.
Thanks and Regards

Not understanding the colour mapped Electronic bands structure

Hello,
Thank you for such wonderful code. I have compiled all the steps for plotting bands structure of Si within the tutorial directory of band-up. After executing the forth step i found a bands structure of Si with a color scale plotting in Matplotlib. I do not understand the color map. what the color map signifies? please clear my confusion. Also I am running the code with QE version 6.1. For higher version of QE like 6.7, I found error in the forth step of band-up Si tutorial case. why this is so? Is it not consistent with higher version of QE?

Thanking you,
Sourav

possible bug with python wrapper (shell=True)

Hi guys, great tool!

Unfortunately it did not work "out of the box" (might be related to my python 2.7 on ubuntu), I had to add

shell=True

on line 36 in version.py

def get_latest_git_tag():
    tag = None
    get_tag_run = Popen(['git', 'describe', '--tags', '--dirty'],
                           stdout=PIPE, stderr=PIPE, shell=True)
    stdout, stderr = get_tag_run.communicate()
    if(not stderr.strip()):
        tag = stdout.strip()
    return tag

otherwise it would throw

Traceback (most recent call last):
  File "/home/chris/Downloads/bandup-master/bandup", line 71, in <module>
    parser = BandUpPythonArgumentParser()
  File "/home/chris/Downloads/bandup-master/src/python_interface/bandupy/argparse_wrapper.py", line 643, in __init__
    version='%(prog)s {version}'.format(version=__version__()))
  File "/home/chris/Downloads/bandup-master/src/python_interface/bandupy/version.py", line 43, in get_package_version
    pv = get_latest_git_tag()
  File "/home/chris/Downloads/bandup-master/src/python_interface/bandupy/version.py", line 36, in get_latest_git_tag
    stdout=PIPE, stderr=PIPE)
  File "/usr/lib/python2.7/subprocess.py", line 711, in __init__
    errread, errwrite)
  File "/usr/lib/python2.7/subprocess.py", line 1343, in _execute_child
    raise child_exception
OSError: [Errno 2] No such file or directory

Best,
Chris

error in when running bandup in example2 step 4

Hello;
i compiled the last version of bandup. i m using python 2.7 and as default and QE 6.4. when following the tutorial example 2 ( bulk Si) and in the step 4 i have an error:

You have compiled BandUP without support for QE!
and
unfolded_EBS_symmetry-averaged.dat does not exist or is not accessible.

i tried to solve the problem without success.
any suggestion!!!?

Carrier effective mass calculation

Hi!

Dose bandup support extracting the carrier effective mass near the band edge from the 'unfolded-symmetry-average.dat'?

Could not determine the number of plane-waves

Dear all,

I'm a new user of BandUp and Quantum Espresso(V6.0). When I'm trying to run step4, I receive this error:

ERROR (read_qe_evc_file): Could not determine the number of plane-waves for the current Kpt.
I tried to find the reason by looking at "read_qe_wavefunctions_mod.f90" but because of my poor coding background, I just couldn't understand it.
Could anyone tell me how to fix this? I have attached my input files for your reference.
Thank you!

GeInTe_scf_in.txt
KPOINTS_prim_cell.txt
prim_cell_lattice.txt
supercell_lattice.txt
GeInTe_bands_in.txt

Compilation failure due to missing file (spglib)

ifort is returning an error stating that
File not found: '/bandup-master/src/external/spglib-1.5.2/src/.libs/libsymspg.a'
Sure enough, the file isn't there, and neither is the parent directory .libs

orbital projection

Hi all,
Does orbital projection can be gotten by BandUp code when spin-orbital coupling(SOC) is turned on? I can get the orbital projection without SOC. However, when SOC is turned on, I didn't get the right orbital projection. If this feature is implemented, whether any parameter setting is different from without SOC case?
Thanks all of you very much.

spin polarized cased

Looking at your code, here and here it seems spin polarized cases are not implemented, (else this would segfault: bandup/src/external/espresso-5.1_modules_for_BandUP/Modules/qexml.f90 line 4026,ik_eff would lead to an overflow, going beyond number of kpoints, meaning this was considered but not implemented), what is needed to introduce proper support for spin polarized cases?

"bandup unfold" problem

Hello,
When I try to do a "bandup unfold" calculation (using a .sh script given in examples), it says that cannot find a "data-file.xml" file in .save folder, and, yes, there is none. Most similar is "data-file-schema.xml". What might be the solution of this problem? I tried to rename it to asked file name, but that does not work. I am using quantum espresso 6.2 and the latest version of BandUP, in python 2 environment (switched from python 3, as there are some issues with it).

Screen output data file as an attachment.
unfold_out.txt

Thanks,
Josip

Error while executing the ./build command

Hello I am a new user to qe. Whenever I try to execute the command it says the following:
./build
Traceback (most recent call last):
File "./build", line 26, in
from bandupy.files import mkdir
File "/home/satabdee/bandup-master-main/src/python_interface/bandupy/files.py", line 23, in
from scipy.constants import physical_constants
ImportError: No module named scipy.constants

please help

Installation problem on Mac M2

I would like to report this issue faced when running ./build, the installation process works normally until it gets to the step of spglib-1.5.2/, the script seems to be complaining about the C compiler and will throw an error as you can see in the following:

cd spglib-1.5.2;
./configure FC=gfortran CC=gcc CFLAGS=-fopenmp FCFLAGS=-fopenmp;
cd /Users/Downloads/Crystallography/bandup/src/external
checking for a BSD-compatible install... /usr/bin/install -c
checking whether build environment is sane... yes
checking for a thread-safe mkdir -p... /opt/local/bin/gmkdir -p
checking for gawk... no
checking for mawk... no
checking for nawk... no
checking for awk... awk
checking whether make sets $(MAKE)... yes
checking for gcc... gcc
checking whether the C compiler works... no
configure: error: in /Users/Downloads/Crystallography/bandup/src/external/spglib-1.5.2': configure: error: C compiler cannot create executables See config.log' for more details
cd spglib-1.5.2;
/Library/Developer/CommandLineTools/usr/bin/make -j --max-load 2.5;
cd /Users/Downloads/Crystallography/bandup/src/external
make[1]: *** No targets specified and no makefile found. Stop.
gfortran -std=gnu -pedantic -fopenmp -O2 -w -I/Users/Downloads/Crystallography/bandup/src/external/espresso-5.1_modules_for_BandUP/Modules -I/Users/Downloads/Crystallography/bandup/src/external/espresso-5.1_modules_for_BandUP/iotk/src main_get_SCKPTS_pre_BandUP.o cla.o kinds.o constants_and_types_mod.o cla_wrappers_mod.o spglib_f08.o lists_and_seqs_mod.o time_mod.o units_mod.o crystals_mod.o math_mod.o symmetry_mod.o band_unfolding_routines_mod.o general_io_mod.o read_wavecar_mod.o read_vasp_files_mod.o read_abinit_wavefunctions_mod.o read_qe_wavefunctions_mod.o write_vasp_files_mod.o strings_mod.o io_routines_mod.o /Users/Downloads/Crystallography/bandup/src/external/spglib-1.5.2/src/.libs/libsymspg.a /Users/Downloads/Crystallography/bandup/src/external/espresso-5.1_modules_for_BandUP/Modules/libqemod.a /Users/Downloads/Crystallography/bandup/src/external/espresso-5.1_modules_for_BandUP/flib/ptools.a /Users/Downloads/Crystallography/bandup/src/external/espresso-5.1_modules_for_BandUP/flib/flib.a /Users/Downloads/Crystallography/bandup/src/external/espresso-5.1_modules_for_BandUP/clib/clib.a /Users/Downloads/Crystallography/bandup/src/external/espresso-5.1_modules_for_BandUP/iotk/src/libiotk.a -o get_SCKPTS_pre_BandUP.x
ld: file not found: /Users/Downloads/Crystallography/bandup/src/external/spglib-1.5.2/src/.libs/libsymspg.a
collect2: error: ld returned 1 exit status
make: *** [get_SCKPTS_pre_BandUP.x] Error 1

about Orbital Projection for VASP

Hi all,
When I run a projection for d orbitals I get as information :
* OrbitalProjector: dxy+dyz+dz2+dxz
is dx2-y2 not included?
when I specify dx2 only i get
Invalid choice of orbital: "dx2"

Request document for writing the inputfiles for BandUP

Dear all,
Is there a detailed document for writing the inputfiles for BandUP?
The install tar ball only provides the example files in step_2* dir, but no enough comment in it.

Best regards.
Youzhao Lan
China

Bandup plot

Dear developer,
I would like to plot without blue color background in the final plot. I got nice final plot which I attached here(221 unit cell of WS2 monolayer), but I could not remove the blue color background. Any help is appreciate.

Thank you

Fermi energy

Hi,
I am using VASP for my calculations. I did step1,step2, and step3 but when I typed bandup where I need to unfold the bands, it does not create an energy.info automatically. What could be the reason for it?
Thank you.

Postprocessing issue in BandUP V2.9.0

In the post unfolding utility, line 658 of the code 'plot_unfolded_EBS_BandUP.py' is: 'if symb_dict.has_key(input_list[i].upper()):'
However, this 'has_key()' was removed in python3 and it has to be replaced by '__ contains __()'. It solved my problem. This is just a minor issue, I hope this will be helpful.

error in running bandup example2

Problem facing with './build'

Facing this type of error... please provide suggestions.

shuva@shuva:~/bandup-master$ ./build
BandUP will be compiled using gfortran (compiler determined automatically)
sh: 1: make: not found
sh: 1: make: not found

Regarding use of bandup with quantum espresso

Hi,
I am trying to unfold the band structure of a defect Nb0.8CoSb on its primitive fcc structure NbCoSb.
I am facing few problems while unfolding as follows

1. it is not detecting the symmtery properly as NbCOSb has space group (F-43m) and it is detecting(F-m3m).
2. I am getting the error "Failed to determine GUR" while using flag unfold

Can you help me out?
thanks

Error while compiling spglib-1.5.2

Dear BandUP developers,

I am getting one error while compiling ./build in our cluster as follows:

ifort: error #10236: File not found: '/home/gargeeb/BandUP/bandup-master/src/external/spglib-1.5.2/src/.libs/libsymspg.a'
make: *** [get_SCKPTS_pre_BandUP.x] Error 1

Please suggest me to solve this issue.

Best regards
Gargee

pypi package

Dear Bandup authors,

Have you tried making a pypi package out of bandup? Is there a reason why it would not work out?

That means, converting build into setup.py

It would make installation that much simpler!

Here is a relevant example:
https://stackoverflow.com/questions/55352409/python-setuptools-compile-fortran-code-and-make-an-entry-points

Best regards,

• Simppa -

what version of quantum espresso is compatible with bandup?

i am currently finishing up installing software on our computing cluster and I need to know what version of QE should I be installing for bandup to work (I can install several since I am using easybuild)

thank you

vmax and ticks

Dear Dr. Tsirkin,
Thank you for building the amazing bandup package!

When the vmax is less than 1, I noticed that the color bar doesn't show the upper range like attached. Is there a setting for it to show fraction like 0.4? I tried adding: --cb_label --round_cb 2 --disable_auto_round_vmin_and_vmax

Can I make the code display the greek letter gamma? I notice the issue only when I have discontinuities like U,K.
I tried // Gamma too. Thank you so much!

Error when compiling (./build)

We have tried compiling this program with two different computers, one was a fresh install of python, python3, pip, numpy, scipy, matplotlib, six, etc.

We are getting the same error for both computers:
$ ./build Traceback (most recent call last): File "./build", line 26, in <module> from bandupy.files import mkdir File "/home/lom/Documents/bandup-master/src/python_interface/bandupy/files.py", line 23, in <module> from scipy.constants import physical_constants ImportError: No module named scipy.constants

We have tried to change the code to things like "import scipy" with same error. It does not seem to recognize scipy. No internet searches have helped and we have puzzled over it for a long time without a clue. Any help would be appreciated. Thanks!