🧪 EpwParser: reintroduce tests from AiiDA-QE

Add the parser tests that were previously in the EPW support branch of
`aiida-quantumespresso`.

For setting up a `localhost` computer, we rely on the `aiida_localhost` test fixture
provided in the `aiida.tools.pytest_fixtures` module, made available via the
`pytest_plugins` variable. Originally the idea was to make the `aiida-quantumespresso`
fixtures similarly importable, but closer inspection revealed improvements can still be
made, and the fixtures were currently not general enough to work for other plugin
packages.

Instead, we add two fixtures here:

- `files_path`: this simply returns the path to the test files directory. For the tests
  added here, the files correspond to the output files for which we want to test the
  `EpwParser`.
- `parse_from_files`: a simplified version of the fixtures defined in
  `aiida-quantumespresso`. Parses the output files in the corresponding `test_name`
  directory.

The tests that we had in the EPW support branch have also been adapted to rely on these
fixtures.

Author: mbercx

pyproject.toml

@@ -46,7 +46,8 @@ docs = [
 "mystmd"
 ]
 tests = [
-  "pytest"
+  "pytest",
+  "pytest-regressions"
 ]
 pre-commit = [
   "pre-commit"

tests/conftest.py

@@ -1,11 +1,55 @@
-"""Project-wide pytest fixtures & hooks.
-
-Docs: https://docs.pytest.org/en/stable/how-to/fixtures.html#conftest-py-sharing-fixtures-across-multiple-files
-"""
+"""Fixtures and configuration for the `aiida-epw` package."""
 
 import pytest
 
+from pathlib import Path
+
+from aiida import orm
+from aiida.common import LinkType
+from aiida.plugins.entry_point import format_entry_point_string, get_entry_point_string_from_class
+from aiida.parsers.parser import Parser
+
+
+pytest_plugins = 'aiida.tools.pytest_fixtures'
+
+
+@pytest.fixture
+def files_path():
+    """Path to the data files used for the tests."""
+    return Path(__file__).parent / "files"
+
 
 @pytest.fixture
-def readability_counts() -> bool:
-    return True
+def parse_from_files(aiida_localhost, files_path):
+    """Return a function that parses the files from a corresponding test name."""
+
+    def factory(parser_class: Parser, test_name: str):
+        """Parse the files from the corresponding test name using the parser class.
+
+        :param parser_class: parser class used for the parsing.
+        :param test_name: name of the directory in which the test files are stored.
+            Resolves to `tests/files/parsers/<parser_entry_point.split('.')[-1]>/test_name`
+        :return: Tuple of parsed results and the `CalcFunctionNode` representing the process of parsing
+        """
+        parser_entry_point = get_entry_point_string_from_class(
+            class_module=parser_class.__module__, class_name=parser_class.__name__
+        )
+        calc_entry_point = format_entry_point_string(
+            group='aiida.calculations', name=parser_entry_point.split(':')[1]
+        )
+        node = orm.CalcJobNode(computer=aiida_localhost, process_type=calc_entry_point)
+        node.base.attributes.set('output_filename', 'aiida.out')
+
+        directory_path = files_path / 'parsers' / parser_entry_point.split('.')[-1] / test_name
+
+        node.store()
+
+        retrieved = orm.FolderData()
+        retrieved.base.repository.put_object_from_tree(directory_path.as_posix())
+
+        retrieved.base.links.add_incoming(node, link_type=LinkType.CREATE, link_label='retrieved')
+        retrieved.store()
+
+        return parser_class.parse_from_node(node, store_provenance=False)
+
+    return factory

tests/files/parsers/epw/bands/aiida.out

@@ -0,0 +1,191 @@
+                                                                                      
+                                       ``:oss/                                        
+                           `.+s+.     .+ys--yh+     `./ss+.                           
+                          -sh//yy+`   +yy   +yy    -+h+-oyy                           
+                          -yh- .oyy/.-sh.   .syo-.:sy-  /yh                           
+                 `.-.`    `yh+   -oyyyo.     `/syys:    oys      `.`                  
+               `/+ssys+-` `sh+      `                   oys`   .:osyo`                
+               -yh- ./syyooyo`                          .sys+/oyo--yh/                
+               `yy+    .-:-.                             `-/+/:`  -sh-                
+                /yh.                                              oys                 
+          ``..---hho---------`   .---------..`      `.-----.`    -hd+---.             
+       `./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+.   yNMMMMMNm-  oNMMMMMNmo++:`        
+       +sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`       
+       -yy/   /MMM+.`-+/``mMMy-   `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs        
+        -yy+` /MMMo:-mMM+`-oo/.    mMMh:     `dMMN/`  dMMm:`dMMMMy..MMMo-.+yo`        
+         .sys`/MMMMNNMMMs-         mMMmyooooymMMNo:   oMMM/sMMMMMM++MMN//oh:          
+          `sh+/MMMhyyMMMs- `-`     mMMMMMMMMMNmy+-`   -MMMhMMMsmMMmdMMd/yy+           
+    `-/+++oyy-/MMM+.`/hh/.`mNm:`   mMMd+/////:-.`      NMMMMMd/:NMMMMMy:/yyo/:.`      
+   +os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---`           hMMMMN+. oMMMMMo. `-+osyso:`   
+   syo     `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:`         +MMMMs:`  dMMMN/`     ``:syo   
+   /yh`     :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:`         .oyys:`   .oyys:`        +yh   
+   -yh-        ````````````````    `````````              ``        ``          oys   
+   -+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:   
+   shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`   
+                                                                                      
+  S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,                                 
+                                                Comput. Phys. Commun. 209, 116 (2016) 
+                                                                                      
+
+     Program EPW v.5.7 starts on 25Jul2023 at  0:11:31 
+
+     This program is part of the open-source Quantum ESPRESSO suite
+     for quantum simulation of materials; please cite
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+          URL http://www.quantum-espresso.org", 
+     in publications or presentations arising from this work. More details at
+     http://www.quantum-espresso.org/quote
+
+     Parallel version (MPI), running on   128 processors
+
+     MPI processes distributed on     1 nodes
+     K-points division:     npool     =     128
+     236845 MiB available memory on the printing compute node when the environment starts
+
+     Reading input from aiida.in
+      Title line not specified: using 'default'.
+
+     No temperature supplied. Setting temps(:) to 300 K.
+                      
+     ------------------------------------------------------------------------ 
+                   RESTART - RESTART - RESTART - RESTART                         
+     Restart is done without reading PWSCF save file.                  
+     Be aware that some consistency checks are therefore not done.                  
+     ------------------------------------------------------------------------ 
+                      
+
+     default                                                                    
+
+     bravais-lattice index     =            0
+     lattice parameter (a_0)   =       0.0000  a.u.
+     unit-cell volume          =       0.0000 (a.u.)^3
+     number of atoms/cell      =            0
+     number of atomic types    =            0
+     kinetic-energy cut-off    =       0.0000  Ry
+     charge density cut-off    =       0.0000  Ry
+     Exchange-correlation= not set
+                           (  -1  -1  -1  -1  -1  -1  -1)
+
+
+     celldm(1)=    0.00000  celldm(2)=    0.00000  celldm(3)=    0.00000
+     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000
+
+     crystal axes: (cart. coord. in units of a_0)
+               a(1) = (  0.0000  0.0000  0.0000 )  
+               a(2) = (  0.0000  0.0000  0.0000 )  
+               a(3) = (  0.0000  0.0000  0.0000 )  
+
+     reciprocal axes: (cart. coord. in units 2 pi/a_0)
+               b(1) = (  0.0000  0.0000  0.0000 )  
+               b(2) = (  0.0000  0.0000  0.0000 )  
+               b(3) = (  0.0000  0.0000  0.0000 )  
+
+
+     Atoms inside the unit cell: 
+
+   Cartesian axes
+
+     site n.  atom      mass           positions (a_0 units)
+
+
+     No symmetry!
+
+     G cutoff =    0.0000  (      0 G-vectors)     FFT grid: (  0,  0,  0)
+     number of k points=    0
+                       cart. coord. in units 2pi/a_0
+     EPW          :      0.01s CPU      0.03s WALL
+
+     EPW          :      0.01s CPU      0.03s WALL
+
+
+     -------------------------------------------------------------------
+     Using aiida.ukk from disk
+     -------------------------------------------------------------------
+
+     Symmetries of Bravais lattice:  24
+     Symmetries of crystal:          24
+
+     Do not need to read .epb files; read .fmt files
+
+
+     Band disentanglement is used: nbndsub =   20
+     Use zone-centred Wigner-Seitz cells 
+     Number of WS vectors for electrons      511
+     Number of WS vectors for phonons       57
+     Number of WS vectors for electron-phonon       57
+     Maximum number of cores for efficient parallelization      684
+     Results may improve by using use_ws == .TRUE. 
+
+     Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
+
+
+     Finished reading Wann rep data from file
+
+     ===================================================================
+     Memory usage:  VmHWM =        44Mb
+                   VmPeak =       887Mb
+     ===================================================================
+     
+     Using q-mesh file: qfpoints.kpt
+     WARNING: q-point weigths do not add up to 1 [loadqmesh_serial]
+     Size of q point mesh for interpolation:        283
+     Using k-mesh file: kfpoints.kpt
+     WARNING: k-point weigths do not add up to 1 [loadkmesh_para]
+     Size of k point mesh for interpolation:        566
+     Max number of k points per pool:                6
+
+     Fermi energy coarse grid =  14.700566 eV
+
+     ===================================================================
+
+     Fermi energy corresponds to the coarse k-mesh
+
+     ===================================================================
+
+              ibndmin =     1  ebndmin =    -1.062 eV
+              ibndmax =    20  ebndmax =    25.007 eV
+
+
+     Number of ep-matrix elements per pool :        14400 ~=  112.50 Kb (@ 8 bytes/ DP)
+      
+     A selecq.fmt file was found but re-created because selecqread == .FALSE. 
+     Number selected, total         100         100
+     Number selected, total         200         200
+     We only need to compute      283 q-points
+      
+     Progression iq (fine) =        100/       283
+     Progression iq (fine) =        200/       283
+     ===================================================================
+     Memory usage:  VmHWM =       132Mb
+                   VmPeak =       982Mb
+     ===================================================================
+
+
+     Unfolding on the coarse grid
+     elphon_wrap  :      0.00s CPU      0.04s WALL (       1 calls)
+
+     INITIALIZATION: 
+
+
+
+
+     Electron-Phonon interpolation
+     ephwann      :     69.44s CPU     91.31s WALL (       1 calls)
+     ep-interp    :     68.11s CPU     87.66s WALL (     283 calls)
+
+     DynW2B       :      0.02s CPU      0.02s WALL (     283 calls)
+     HamW2B       :      2.00s CPU      2.21s WALL (    1990 calls)
+     ephW2Bp      :     47.20s CPU     66.36s WALL (     283 calls)
+     ephW2B       :     11.62s CPU     11.66s WALL (     849 calls)
+
+
+     Total program execution
+     EPW          :   1m 9.45s CPU   1m31.40s WALL
+
+     ===============================================================================
+     The functionality-dependent EPW.bib file was created with suggested citations. 
+     Please consider citing the papers listed in EPW.bib.                           
+     ===============================================================================
+                                                                                    

tests/files/parsers/epw/bands/band.eig

@@ -0,0 +1,17 @@
+ &plot nbnd=  20, nks=   8 /
+            0.000000  0.000000  0.000000
+     -1.062274538219     -0.674223523464      9.316575269770      9.316575298301      9.563195491658      9.563195515517     10.570669366941     12.163213074534     14.372576245065     14.372576322299     14.649212759774     16.842182825602     17.688780223265     17.688785004869     19.233517222189     20.468845874559     20.470945827274     21.318365096650     21.331875260807     21.878595849966
+            0.013514  0.007802  0.000000
+     -1.060700111600     -0.673082447313      9.313676744493      9.319166840883      9.563522147944      9.565195447614     10.569881802457     12.158776438589     14.369843064473     14.376568039570     14.658465342101     16.842980282697     17.688129059980     17.692128477291     19.237066765258     20.457631479305     20.464748379303     21.312729637039     21.327913355597     21.884031262761
+            0.027027  0.015604  0.000000
+     -1.055981468429     -0.669673988945      9.305172786881      9.326898254325      9.564499474675      9.571163915259     10.567577955958     12.145619279203     14.361706307445     14.388399391907     14.685882432680     16.845295567082     17.686158854684     17.702170788442     19.247630879984     20.423116946200     20.447490177484     21.294975645661     21.316685929206     21.900616643792
+            0.040541  0.023406  0.000000
+     -1.048138292418     -0.664036944837      9.291582155529      9.339660349482      9.566016632458      9.581123481016     10.563915874723     12.124178389587     14.348318426603     14.407637064933     14.730575497852     16.848913372504     17.682857746521     17.718923919246     19.264968843659     20.366813062917     20.418983412653     21.264108313455     21.298679962854     21.929061032314
+            0.054054  0.031208  0.000000
+     -1.037215663213     -0.656226088351      9.273637178757      9.357290058651      9.567958266772      9.595084263669     10.559118707843     12.095120538030     14.329906770864     14.433533089824     14.791365726991     16.853524284933     17.678288309289     17.742364495067     19.288706021275     20.290599534022     20.379361209917     21.219836420034     21.273531889252     21.970183003235
+            0.067568  0.039010  0.000000
+     -1.023295754665     -0.646302725321      9.252150487839      9.379595319383      9.570238228212      9.613044973847     10.553425389669     12.059266979482     14.306784354307     14.465052521196     14.867032069818     16.858781806521     17.672685739827     17.772380580301     19.318359732532     20.196696535829     20.328886601192     21.162048113097     21.240771289310     22.024484785188
+            0.081081  0.046812  0.000000
+     -1.006503965775     -0.634329626443      9.227915138946      9.406378569241      9.572831933653      9.634982338134     10.547040591715     12.017513107021     14.279365985862     14.500956348915     14.956479012134     16.864355215486     17.666541597535     17.808720604114     19.353355320111     20.087502286405     20.267903604796     21.090727851889     21.200111318687     22.091763857946
+            0.094595  0.054614  0.000000
+     -0.987005148772     -0.620373743611      9.201656523514      9.437454826246      9.575794847283      9.660843689396     10.540097056419     11.970756596255     14.248157488649     14.539919439683     15.058811492745     16.869963738068     17.660633285951     17.850958747752     19.393025704508     19.965441203106     20.196824709829     21.006045221431     21.151512852070     22.170894974497

tests/files/parsers/epw/bands/phband.freq

@@ -0,0 +1,17 @@
+ &plot nbnd=  12, nks=   8 /
+            0.000000  0.000000  0.000000
+       -0.0000       -0.0000       -0.0000       21.6834       21.6834       28.1903       53.8871       53.8871       56.6914       60.2970       60.2970       67.7687
+            0.013514  0.007802  0.000000
+        0.3788        0.7404        1.1784       21.7065       21.7127       28.1916       53.8625       53.8670       56.6870       60.2817       60.2965       67.7404
+            0.027027  0.015604  0.000000
+        0.7578        1.4801        2.3531       21.7753       21.7998       28.1957       53.7893       53.8066       56.6743       60.2362       60.2947       67.6558
+            0.040541  0.023406  0.000000
+        1.1370        2.2183        3.5205       21.8884       21.9427       28.2023       53.6687       53.7053       56.6535       60.1618       60.2901       67.5158
+            0.054054  0.031208  0.000000
+        1.5165        2.9543        4.6771       22.0432       22.1379       28.2112       53.5029       53.5624       56.6254       60.0609       60.2809       67.3221
+            0.067568  0.039010  0.000000
+        1.8960        3.6872        5.8196       22.2366       22.3810       28.2221       53.2947       53.3773       56.5911       59.9360       60.2647       67.0767
+            0.081081  0.046812  0.000000
+        2.2752        4.4163        6.9449       22.4647       22.6663       28.2346       53.0468       53.1497       56.5516       59.7901       60.2387       66.7825
+            0.094595  0.054614  0.000000
+        2.6538        5.1408        8.0501       22.7231       22.9872       28.2482       52.7624       52.8804       56.5084       59.6262       60.2002       66.4425