Added various tests for XspectraParser

Adds tests of the `XspectraParser`, covering spin-polarised
and non-spin-polarised cases, interrupted calculations, and
XSpectra-specific error codes 313 and 314.

tests/parsers/fixtures/xspectra/default/xanes.dat

@@ -0,0 +1,20 @@
+# Final state angular momentum: 1
+# Broadening parameter (in eV): 0.800
+# Absorbing atom type (xiabs): 2
+# Energy (eV) sigma
+ -10.00000000 0.00011254
+ -6.00000000 0.00018007
+ -2.00000000 0.01411490
+ 2.00000000 0.00210038
+ 6.00000000 0.01257490
+ 10.00000000 0.00307032
+ 14.00000000 0.00533359
+ 18.00000000 0.00841687
+ 22.00000000 0.00354912
+ 26.00000000 0.00466541
+ 30.00000000 0.00547143
+ 34.00000000 0.00358780
+ 38.00000000 0.00666035
+ 42.00000000 0.00450151
+ 46.00000000 0.00571361
+ 50.00000000 0.00433557

tests/parsers/fixtures/xspectra/failed_interrupted/aiida.out

@@ -0,0 +1,12 @@
+
+ Program XSpectra v.6.5 starts on 20Jun2022 at 18:39:28 
+
+ 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
+
+ Parallel version (MPI), running on 16 processors

tests/parsers/fixtures/xspectra/failed_xiabs_wrong/aiida.out

@@ -0,0 +1,359 @@
+
+ Program XSpectra v.6.5 starts on 13Jun2022 at 18:23:11 
+
+ 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
+
+ Parallel version (MPI), running on 16 processors
+
+ MPI processes distributed on 1 nodes
+ R & G space division: proc/nbgrp/npool/nimage = 16
+
+ -------------------------------------------------------------------------
+ __ ____ _
+ \ \/ / _\_ __ ___ ___| |_ _ __ __ _
+ \ /\ \| '_ \ / _ \/ __| __| \__/ _\ |
+ / \_\ \ |_) | __/ (__| |_| | | (_| |
+ /_/\_\__/ .__/ \___|\___|\__|_| \__,_|
+ |_|
+
+ In publications arising from the use of XSpectra, please cite:
+ - O. Bunau and M. Calandra,
+ Phys. Rev. B 87, 205105 (2013)
+ - Ch. Gougoussis, M. Calandra, A. P. Seitsonen, F. Mauri,
+ Phys. Rev. B 80, 075102 (2009)
+ - M. Taillefumier, D. Cabaret, A. M. Flank, and F. Mauri,
+ Phys. Rev. B 66, 195107 (2002)
+
+ -------------------------------------------------------------------------
+ Reading input_file
+ -------------------------------------------------------------------------
+
+ calculation: xanes_dipole
+
+ xepsilon [crystallographic coordinates]: 1.000000 0.000000 0.000000
+
+ xonly_plot: FALSE
+ => complete calculation: Lanczos + spectrum plot
+
+ filecore (core-wavefunction file): plotcore.out 
+
+ main plot parameters:
+ cut_occ_states: TRUE
+ gamma_mode: constant
+ -> using xgamma [eV]: 0.80
+ xemin [eV]: -10.00
+ xemax [eV]: 50.00
+ xnepoint: 1000
+ energy zero automatically set to the Fermi level
+
+ Fermi level determined from SCF save directory (aiida.save)
+ NB: For an insulator (SCF calculated with occupations="fixed")
+ the Fermi level will be placed at the position of HOMO.
+
+ WARNING: variable ef_r is obsolete
+
+ -------------------------------------------------------------------------
+ Reading SCF save directory: aiida.save
+ -------------------------------------------------------------------------
+
+
+ Reading xml data from directory:
+
+ ./out/aiida.save/
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation= PBE
+ ( 1 4 3 4 0 0 0)
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 131 126 34 4046 3729 539
+ Max 133 127 35 4050 3732 542
+ Sum 2107 2017 559 64767 59679 8657
+
+ Generating pointlists ...
+ new r_m : 0.1458 (alat units) 1.5850 (a.u.) for type 1
+ new r_m : 0.1458 (alat units) 1.5850 (a.u.) for type 2
+ new r_m : 0.1458 (alat units) 1.5850 (a.u.) for type 3
+
+ Check: negative core charge= -0.000001
+ Reading collected, re-writing distributed wavefunctions
+
+ -------------------------------------------------------------------------
+ Getting the Fermi energy 
+ -------------------------------------------------------------------------
+
+ From SCF save directory (spin polarized work):
+ ehomo [eV]: 10.3647 (highest occupied level:max of up and down)
+ elumo [eV]: 9.1247 (lowest occupied level:min of up and down)
+ ef [eV]: 10.3647
+
+ -> ef (in eV) will be written in x_save_file
+
+ -------------------------------------------------------------------------
+ Energy zero of the spectrum 
+ -------------------------------------------------------------------------
+
+ -> ef will be used as energy zero of the spectrum
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 131 126 34 4046 3729 539
+ Max 133 127 35 4050 3732 542
+ Sum 2107 2017 559 64767 59679 8657
+
+
+
+ bravais-lattice index = 0
+ lattice parameter (alat) = 10.8682 a.u.
+ unit-cell volume = 907.7387 (a.u.)^3
+ number of atoms/cell = 16
+ number of atomic types = 3
+ number of electrons = 81.00 (up: 41.00, down: 40.00)
+ number of Kohn-Sham states= 41
+ kinetic-energy cutoff = 61.9294 Ry
+ charge density cutoff = 261.9611 Ry
+ Exchange-correlation= PBE
+ ( 1 4 3 4 0 0 0)
+
+ celldm(1)= 10.868225 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) = ( 1.000000 0.000000 0.000000 ) 
+ a(2) = ( 0.500000 0.866025 0.000000 ) 
+ a(3) = ( 0.500000 0.288675 0.816497 ) 
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 1.000000 -0.577350 -0.408248 ) 
+ b(2) = ( 0.000000 1.154701 -0.408248 ) 
+ b(3) = ( 0.000000 0.000000 1.224745 ) 
+
+
+ PseudoPot. # 1 for F read from file:
+ ./pseudo/F.pbe-gpaw_kj_no_hole.UPF
+ MD5 check sum: a62788f81f19b667c8b3900239644a29
+ Pseudo is Projector augmented-wave + core cor, Zval = 7.0
+ Generated using 'atomic' code by A. Dal Corso v.6.8
+ Shape of augmentation charge: PSQ
+ Using radial grid of 1105 points, 4 beta functions with: 
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ Q(r) pseudized with 0 coefficients 
+
+
+ PseudoPot. # 2 for F read from file:
+ ./pseudo/F.star1s-pbe-gpaw_kj.UPF
+ MD5 check sum: 552ac1013557f9fc106fb738a04a8d95
+ Pseudo is Projector augmented-wave + core cor, Zval = 8.0
+ Generated using 'atomic' code by A. Dal Corso v.6.8
+ Shape of augmentation charge: PSQ
+ Using radial grid of 1105 points, 4 beta functions with: 
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ Q(r) pseudized with 0 coefficients 
+
+
+ PseudoPot. # 3 for Li read from file:
+ ./pseudo/li_pbe_v1.4.uspp.F.UPF
+ MD5 check sum: e912e257baa3777c20ea3d68f190483c
+ Pseudo is Ultrasoft, Zval = 3.0
+ Generated by new atomic code, or converted to UPF format
+ Using radial grid of 751 points, 5 beta functions with: 
+ l(1) = 0
+ l(2) = 0
+ l(3) = 0
+ l(4) = 1
+ l(5) = 1
+ Q(r) pseudized with 10 coefficients, rinner = 1.150 1.150 1.150
+
+
+ atomic species valence mass pseudopotential
+ F 7.00 18.99840 F ( 1.00)
+ F1 8.00 18.99840 F ( 1.00)
+ Li 3.00 6.94100 Li( 1.00)
+
+ Starting magnetic structure 
+ atomic species magnetization
+ F 0.000
+ F1 0.000
+ Li 0.000
+
+ 12 Sym. Ops., with inversion, found
+
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 Li tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
+ 2 F1 tau( 2) = ( 0.5000000 0.2886751 0.2041242 )
+ 3 Li tau( 3) = ( 0.2500000 0.1443376 0.4082483 )
+ 4 F tau( 4) = ( 0.7500000 0.4330127 0.6123725 )
+ 5 Li tau( 5) = ( 0.2500000 0.4330127 0.0000000 )
+ 6 F tau( 6) = ( 0.7500000 0.7216878 0.2041242 )
+ 7 Li tau( 7) = ( 0.5000000 0.5773503 0.4082483 )
+ 8 F tau( 8) = ( 1.0000000 0.8660254 0.6123725 )
+ 9 Li tau( 9) = ( 0.5000000 0.0000000 0.0000000 )
+ 10 F tau( 10) = ( 1.0000000 0.2886751 0.2041242 )
+ 11 Li tau( 11) = ( 0.7500000 0.1443376 0.4082483 )
+ 12 F tau( 12) = ( 1.2500000 0.4330127 0.6123725 )
+ 13 Li tau( 13) = ( 0.7500000 0.4330127 0.0000000 )
+ 14 F tau( 14) = ( 1.2500000 0.7216878 0.2041242 )
+ 15 Li tau( 15) = ( 1.0000000 0.5773503 0.4082483 )
+ 16 F tau( 16) = ( 1.5000000 0.8660254 0.6123725 )
+
+ number of k points= 8
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
+ k( 2) = ( 0.0000000 0.0000000 0.6123724), wk = 0.1250000
+ k( 3) = ( 0.0000000 0.5773503 -0.2041241), wk = 0.1250000
+ k( 4) = ( 0.0000000 0.5773503 0.4082483), wk = 0.1250000
+ k( 5) = ( 0.5000000 -0.2886751 -0.2041241), wk = 0.1250000
+ k( 6) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.1250000
+ k( 7) = ( 0.5000000 0.2886751 -0.4082483), wk = 0.1250000
+ k( 8) = ( 0.5000000 0.2886751 0.2041241), wk = 0.1250000
+
+ Dense grid: 64767 G-vectors FFT dimensions: ( 60, 60, 60)
+
+ Smooth grid: 59679 G-vectors FFT dimensions: ( 60, 60, 60)
+
+ Estimated max dynamical RAM per process > 10.36 MB
+
+ Estimated total dynamical RAM > 165.73 MB
+ Generating pointlists ...
+
+ Check: negative core charge= -0.000001
+
+ The potential is recalculated from file :
+ ./out/aiida.save/charge-density
+
+ Starting wfcs are 72 atomic wfcs
+ Checking if some PAW data can be deallocated... 
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+ Error in routine main program (8):
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+ Error in routine main program (8):
+ Wrong xiabs!!!
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+ stopping ...
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+ Error in routine main program (8):
+ Wrong xiabs!!!
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+ stopping ...
+ Wrong xiabs!!!
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+ stopping ...
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+ Error in routine main program (8):
+ Wrong xiabs!!!
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+ stopping ...
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+ Error in routine main program (8):
+ Wrong xiabs!!!
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+ stopping ...
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+ Error in routine main program (8):
+ Wrong xiabs!!!
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+ stopping ...
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+ Error in routine main program (8):
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+ Error in routine main program (8):
+ Wrong xiabs!!!
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+ stopping ...
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+ Error in routine main program (8):
+ Wrong xiabs!!!
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+ stopping ...
+ Wrong xiabs!!!
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+ stopping ...
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+ Error in routine main program (8):
+ Wrong xiabs!!!
+ Error in routine main program (8):
+ Wrong xiabs!!!
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+ stopping ...
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+ Error in routine main program (8):
+ Wrong xiabs!!!
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+ stopping ...
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+ Error in routine main program (8):
+ Wrong xiabs!!!
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+ stopping ...
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+ stopping ...
+
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+ Error in routine main program (8):
+ Wrong xiabs!!!
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+ Error in routine main program (8):
+ Wrong xiabs!!!
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+ stopping ...
+ stopping ...
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+ Error in routine main program (8):
+ Wrong xiabs!!!
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+ stopping ...