🧪 EpwParser: reintroduce tests from AiiDA-QE

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