✨🧪 Add missing qes-1.0.xsd schema and XML parsing tests

The first schema used for the XML output of Quantum ESPRESSO `pw.x` was still missing.
Here it is added, along with a set of tests for the XML parsing of default runs.

tests/outputs/fixtures/pw/default_xml_200420/pw.out

@@ -0,0 +1,306 @@
+
+     Program PWSCF v.6.6 starts on  2Sep2020 at 22:42:40
+
+     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);
+          URL http://www.quantum-espresso.org",
+     in publications or presentations arising from this work. More details at
+     http://www.quantum-espresso.org/quote
+
+     Serial version
+     Fft bands division:     nmany     =       1
+     Reading input from aiida.in
+
+     Current dimensions of program PWSCF are:
+     Max number of different atomic species (ntypx) = 10
+     Max number of k-points (npk) =  40000
+     Max angular momentum in pseudopotentials (lmaxx) =  3
+     Message from routine setup:
+     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
+
+     G-vector sticks info
+     --------------------
+     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
+     Sum         847     433    127                16529     5817     965
+
+
+
+     bravais-lattice index     =            0
+     lattice parameter (alat)  =       7.1903  a.u.
+     unit-cell volume          =     262.8607 (a.u.)^3
+     number of atoms/cell      =            2
+     number of atomic types    =            1
+     number of electrons       =         8.00
+     number of Kohn-Sham states=            4
+     kinetic-energy cutoff     =      30.0000  Ry
+     charge density cutoff     =     240.0000  Ry
+     convergence threshold     =      1.0E-06
+     mixing beta               =       0.7000
+     number of iterations used =            8  plain     mixing
+     Exchange-correlation= PBE
+                           (   1   4   3   4   0   0   0)
+
+     celldm(1)=   7.190298  celldm(2)=   0.000000  celldm(3)=   0.000000
+     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
+
+     crystal axes: (cart. coord. in units of alat)
+               a(1) = (   0.000000   0.707107   0.707107 )
+               a(2) = (   0.707107   0.000000   0.707107 )
+               a(3) = (   0.707107   0.707107   0.000000 )
+
+     reciprocal axes: (cart. coord. in units 2 pi/alat)
+               b(1) = ( -0.707107  0.707107  0.707107 )
+               b(2) = (  0.707107 -0.707107  0.707107 )
+               b(3) = (  0.707107  0.707107 -0.707107 )
+
+
+     PseudoPot. # 1 for Si read from file:
+     ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
+     MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
+     Pseudo is Ultrasoft + core correction, Zval =  4.0
+     Generated using "atomic" code by A. Dal Corso v.5.1
+     Using radial grid of 1141 points,  6 beta functions with:
+                l(1) =   0
+                l(2) =   0
+                l(3) =   1
+                l(4) =   1
+                l(5) =   2
+                l(6) =   2
+     Q(r) pseudized with 0 coefficients
+
+
+     atomic species   valence    mass     pseudopotential
+        Si             4.00    28.08550     Si( 1.00)
+
+...... SYMMETRIES REMOVED
+
+   Cartesian axes
+
+     site n.     atom                  positions (alat units)
+         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
+         2           Si  tau(   2) = (   0.3535534   1.0606602   1.0606602  )
+
+   Crystallographic axes
+
+     site n.     atom                  positions (cryst. coord.)
+         1           Si  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
+         2           Si  tau(   2) = (  1.2500000  0.2500000  0.2500000  )
+
+     number of k points=     3
+                       cart. coord. in units 2pi/alat
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
+        k(    2) = (  -0.3535534  -0.3535534   0.3535534), wk =   1.0000000
+        k(    3) = (  -0.7071068   0.0000000   0.0000000), wk =   0.7500000
+
+                       cryst. coord.
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
+        k(    2) = (   0.0000000   0.0000000  -0.5000000), wk =   1.0000000
+        k(    3) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.7500000
+
+     Dense  grid:    16529 G-vectors     FFT dimensions: (  36,  36,  36)
+
+     Smooth grid:     5817 G-vectors     FFT dimensions: (  32,  32,  32)
+
+     Dynamical RAM for                 wfc:       0.04 MB
+
+     Dynamical RAM for     wfc (w. buffer):       0.18 MB
+
+     Dynamical RAM for           str. fact:       0.25 MB
+
+     Dynamical RAM for           local pot:       0.00 MB
+
+     Dynamical RAM for          nlocal pot:       0.40 MB
+
+     Dynamical RAM for                qrad:       1.24 MB
+
+     Dynamical RAM for          rho,v,vnew:       1.82 MB
+
+     Dynamical RAM for               rhoin:       0.61 MB
+
+     Dynamical RAM for            rho*nmix:       4.04 MB
+
+     Dynamical RAM for           G-vectors:       0.99 MB
+
+     Dynamical RAM for          h,s,v(r/c):       0.00 MB
+
+     Dynamical RAM for          <psi|beta>:       0.00 MB
+
+     Dynamical RAM for                 psi:       0.09 MB
+
+     Dynamical RAM for                hpsi:       0.09 MB
+
+     Dynamical RAM for                spsi:       0.09 MB
+
+     Dynamical RAM for      wfcinit/wfcrot:       0.18 MB
+
+     Dynamical RAM for           addusdens:      47.42 MB
+
+     Estimated static dynamical RAM per process >      11.82 MB
+
+     Estimated max dynamical RAM per process >      59.23 MB
+
+     Initial potential from superposition of free atoms
+
+     starting charge    7.99888, renormalised to    8.00000
+     Starting wfcs are    8 randomized atomic wfcs
+
+     total cpu time spent up to now is        1.3 secs
+
+     Self-consistent Calculation
+
+     iteration #  1     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.00E-02,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        1.6 secs
+
+     total energy              =     -22.63899202 Ry
+     estimated scf accuracy    <       0.10168216 Ry
+
+     iteration #  2     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.27E-03,  avg # of iterations =  1.3
+
+     total cpu time spent up to now is        1.9 secs
+
+     total energy              =     -22.64405411 Ry
+     estimated scf accuracy    <       0.00628700 Ry
+
+     iteration #  3     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  7.86E-05,  avg # of iterations =  3.0
+
+     total cpu time spent up to now is        2.2 secs
+
+     total energy              =     -22.64588124 Ry
+     estimated scf accuracy    <       0.00023262 Ry
+
+     iteration #  4     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.91E-06,  avg # of iterations =  2.7
+
+     total cpu time spent up to now is        2.4 secs
+
+     total energy              =     -22.64594834 Ry
+     estimated scf accuracy    <       0.00011265 Ry
+
+     iteration #  5     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.41E-06,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        2.6 secs
+
+     total energy              =     -22.64596419 Ry
+     estimated scf accuracy    <       0.00000228 Ry
+
+     iteration #  6     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.85E-08,  avg # of iterations =  5.3
+
+     total cpu time spent up to now is        2.8 secs
+
+     End of self-consistent calculation
+
+          k = 0.0000 0.0000 0.0000 (   725 PWs)   bands (ev):
+
+    -5.4152   6.8000   6.8000   6.8000
+
+     occupation numbers
+     1.0000   1.0000   1.0000   1.0000
+
+          k =-0.3536-0.3536 0.3536 (   718 PWs)   bands (ev):
+
+    -2.9919  -0.3789   5.5453   5.5453
+
+     occupation numbers
+     1.0000   1.0000   1.0000   1.0000
+
+          k =-0.7071 0.0000 0.0000 (   740 PWs)   bands (ev):
+
+    -1.1471  -1.1471   3.8040   3.8040
+
+     occupation numbers
+     1.0000   1.0000   1.0000   1.0000
+
+     highest occupied level (ev):     6.8000
+
+!    total energy              =     -22.64596645 Ry
+     estimated scf accuracy    <       0.00000017 Ry
+
+     The total energy is the sum of the following terms:
+     one-electron contribution =       5.48870698 Ry
+     hartree contribution      =       1.24591683 Ry
+     xc contribution           =     -12.42867343 Ry
+     ewald contribution        =     -16.95191684 Ry
+
+     convergence has been achieved in   6 iterations
+
+     Writing output data file ./out/aiida.save/
+
+     init_run     :      0.61s CPU      0.67s WALL (       1 calls)
+     electrons    :      1.25s CPU      1.52s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.03s CPU      0.05s WALL (       1 calls)
+     wfcinit:atom :      0.00s CPU      0.00s WALL (       3 calls)
+     wfcinit:wfcr :      0.02s CPU      0.02s WALL (       3 calls)
+     potinit      :      0.05s CPU      0.05s WALL (       1 calls)
+     hinit0       :      0.47s CPU      0.47s WALL (       1 calls)
+
+     Called by electrons:
+     c_bands      :      0.23s CPU      0.23s WALL (       6 calls)
+     sum_band     :      0.45s CPU      0.59s WALL (       6 calls)
+     v_of_rho     :      0.25s CPU      0.26s WALL (       7 calls)
+     v_h          :      0.01s CPU      0.01s WALL (       7 calls)
+     v_xc         :      0.24s CPU      0.26s WALL (       7 calls)
+     newd         :      0.38s CPU      0.52s WALL (       7 calls)
+     mix_rho      :      0.02s CPU      0.02s WALL (       6 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.01s CPU      0.01s WALL (      39 calls)
+     cegterg      :      0.20s CPU      0.20s WALL (      18 calls)
+
+     Called by sum_band:
+     sum_band:wei :      0.00s CPU      0.00s WALL (       6 calls)
+     sum_band:loo :      0.03s CPU      0.03s WALL (       6 calls)
+     sum_band:buf :      0.00s CPU      0.00s WALL (      18 calls)
+     sum_band:ini :      0.01s CPU      0.01s WALL (      18 calls)
+     sum_band:cal :      0.00s CPU      0.00s WALL (      18 calls)
+     sum_band:bec :      0.00s CPU      0.00s WALL (      18 calls)
+     addusdens    :      0.35s CPU      0.48s WALL (       6 calls)
+     addusd:skk   :      0.00s CPU      0.00s WALL (       6 calls)
+     addusd:dgemm :      0.10s CPU      0.20s WALL (       6 calls)
+     addusd:qvan2 :      0.19s CPU      0.19s WALL (       6 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.00s CPU      0.00s WALL (      67 calls)
+     cegterg:over :      0.00s CPU      0.00s WALL (      49 calls)
+     cegterg:upda :      0.00s CPU      0.00s WALL (      49 calls)
+     cegterg:last :      0.00s CPU      0.00s WALL (      44 calls)
+     h_psi        :      0.20s CPU      0.20s WALL (      70 calls)
+     s_psi        :      0.01s CPU      0.01s WALL (      70 calls)
+     g_psi        :      0.00s CPU      0.00s WALL (      49 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.02s CPU      0.02s WALL (      70 calls)
+     vloc_psi     :      0.16s CPU      0.17s WALL (      70 calls)
+     add_vuspsi   :      0.01s CPU      0.01s WALL (      70 calls)
+
+     General routines
+     calbec       :      0.02s CPU      0.02s WALL (      88 calls)
+     fft          :      0.08s CPU      0.08s WALL (      89 calls)
+     ffts         :      0.01s CPU      0.01s WALL (      13 calls)
+     fftw         :      0.15s CPU      0.16s WALL (     566 calls)
+     interpolate  :      0.01s CPU      0.01s WALL (       7 calls)
+
+
+     PWSCF        :      2.48s CPU      2.88s WALL
+
+
+   This run was terminated on:  22:42:43   2Sep2020
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=