From fdec385c43fdf84a838d15ce01106203a09f91c8 Mon Sep 17 00:00:00 2001 From: Thomas Kittelmann Date: Wed, 25 Mar 2026 19:15:36 +0100 Subject: [PATCH 1/7] First attempt at making PowderN load NCMAT data directly via NCrystal --- mcstas-comps/samples/PowderN.comp | 145 +++++++++++++++++++++++++++--- 1 file changed, 134 insertions(+), 11 deletions(-) diff --git a/mcstas-comps/samples/PowderN.comp b/mcstas-comps/samples/PowderN.comp index 87219328e..53e301957 100644 --- a/mcstas-comps/samples/PowderN.comp +++ b/mcstas-comps/samples/PowderN.comp @@ -142,7 +142,7 @@ * yheight: [m] Height of sample y direction * zdepth: [m] Depth of box sample * thickness: [m] Thickness of hollow sample. Negative value extends the hollow volume outside of the box/cylinder. -* reflections: [string] Input file for reflections (LAZ LAU CIF, FullProf, ShelX). Use only incoherent scattering if NULL or "" +* reflections: [string] Input file for reflections (LAZ LAU CIF, FullProf, ShelX, NCrystal). Use only incoherent scattering if NULL or "" * d_phi: [deg] Angle corresponding to the vertical angular range to focus to, e.g. detector height. 0 for no focusing. * d_omega: [deg] Horizontal focus range (only for incoherent scattering), 0 for no focusing. * tth_sign: [1] Sign of the scattering angle. If 0, the sign is chosen randomly (left and right). ONLY functional in combination with d_phi and ONLY applies to bragg lines. @@ -208,6 +208,7 @@ SETTING PARAMETERS (string reflections="NULL", string geometry="NULL", DW=0, nb_atoms=1, d_omega=0, d_phi=0, tth_sign=0, p_interact=0.8, concentric=0, density=0, weight=0, barns=1, Strain=0, focus_flip=0, int target_index=0, int order=1) +DEPENDENCY "@NCRYSTALFLAGS@" /* Neutron parameters: (x,y,z,vx,vy,vz,t,sx,sy,sz,p) */ @@ -226,7 +227,6 @@ SHARE int j; /* Multiplicity */ double DWfactor; /* Debye-Waller factor */ double w; /* Intrinsic line width */ - double Epsilon; /* Strain=delta_d_d/d shift in ppm */ }; struct line_info_struct { @@ -382,6 +382,105 @@ SHARE } // cif2hkl #endif + #ifndef WIN32 + #include "NCrystal/ncrystal.h" + #else + #include "NCrystal\\ncrystal.h" + #endif + + double + ncrystalpowdern_determine_sigma_inc ( ncrystal_info_t ncobj ) { + // Digging out sigma_inc via the NCrystal C API is not as easy as it + // should be yet, so for now we do it the hard way. + unsigned ncomps = ncrystal_info_ncomponents( ncobj ); + double sum = 0.0; + for ( unsigned icomp = 0; icomp < ncomps; ++icomp ) { + //Get component fraction and atomdata: + double fraction; + unsigned atomdataidx;//unused + ncrystal_info_getcomponent( ncobj, icomp, &atomdataidx, &fraction ); + ncrystal_atomdata_t atomdata + = ncrystal_create_component_atomdata( ncobj, icomp ); + //Get incoherent xsect from atomdata: + const char* displaylabel; + const char* description; + double mass, incxs, cohsl_fm, absxs; + unsigned nsubcomponents, zval, aval; + ncrystal_atomdata_getfields( atomdata, &displaylabel, &description, + &mass, &incxs, &cohsl_fm, &absxs, + &nsubcomponents, &zval, &aval ); + ncrystal_unref(&atomdata); + sum += incxs * fraction; + } + return sum; + } + + int + read_line_data_ncrystal (const char* cfgstr, struct line_info_struct* info) { + ncrystal_info_t ncobj = ncrystal_create_info(cfgstr); + if ( ncrystal_info_nphases(ncobj) != 0 ) { + exit (fprintf (stderr,"PowderN: %s: Error: Only single phase NCrystal " + "materials are currently supported by PowderN\n", + info->compname)); + } + const double numberdensity = ncrystal_info_getnumberdensity(ncobj); + const int nhkl = ncrystal_info_nhkl( ncobj ); + if ( nhkl == 0 ) { + printf("PowderN: %s: WARNING: NCrystal material " + "does not contain reflections\n",info->compname); + } else { + MPI_MASTER (printf ("PowderN: %s: Loading %d reflections from %s\n", + info->compname, nhkl, cfgstr);); + } + unsigned spacegroup, n_atoms; + double lattice_a, lattice_b, lattice_c, alpha, beta, gamma, cell_volume; + int has_structure + = ncrystal_info_getstructure( ncobj, &spacegroup, + &lattice_a, &lattice_b, &lattice_c, + &alpha, &beta, &gamma, + &cell_volume, &n_atoms ); + if ( !has_structure ) { + exit (fprintf (stderr,"PowderN: %s: Error: NCrystal material " + "does not contain crystal structure\n",info->compname)); + } + + //Note we use V_0=n_atoms/numdens and not V_0 = cell_volume. This way, it + //supports density scaling that the user might have performed with the + //NCrystal cfg-string parameters (e.g. "...;density=0.6x"). + + info->V_0 = n_atoms / numberdensity; + info->at_nb = n_atoms; + info->flag_barns = 1; + + /* allocate line_data array */ + struct line_data* list = NULL; + list = (struct line_data*)malloc (nhkl * sizeof (struct line_data)); + info->sigma_a = ncrystal_info_getxsectabsorption(ncobj); + info->sigma_i = ncrystalpowdern_determine_sigma_inc(ncobj); + const double w = ( info->Dd >= 0.0 ? info->Dd : 0.0 ); + const double Epsilon = ( ( info->Epsilon && fabs (Epsilon) < 1e6 ) + ? info->Epsilon * 1e-6 + : 0.0 ); + for ( int idx = 0; idx < nhkl; ++idx ) { + int h, k, l, mult; + double dsp, fsq; + ncrystal_info_gethkl( ncobj, idx, &h, &k, &l, &mult, &dsp, &fsq ); + list[idx].j = mult; + double q = (2.0*PI)/dsp; + if (Epsilon) + q -= Epsilon * q; + list[idx].q = q; + list[idx].DWfactor = 1.0; + list[idx].w = w; + list[idx].F2 = fsq; + + } + ncrystal_unref (&ncobj); + info->list = list; + info->count = nhkl; + return nhkl; + } + int read_line_data (char* SC_file, struct line_info_struct* info) { struct line_data* list = NULL; @@ -395,10 +494,10 @@ SHARE int list_count = 0; char* filename = NULL; - if (!SC_file || !strlen (SC_file) || !strcmp (SC_file, "NULL")) { - MPI_MASTER (printf ("PowderN: %s: Using incoherent elastic scattering only.\n", info->compname);); - info->count = 0; - return (0); + if (!SC_file) { + //Should not be possible, was checked by calling code in INITIALIZE. + fprintf (stderr, "PowderN: logic error (SC_file is NULL)!\n"); + exit (-1); } filename = cif2hkl (SC_file, "--mode NUC"); if (filename != SC_file) @@ -413,7 +512,9 @@ SHARE parsing = Table_ParseHeader (sTable.header, "Vc", "V_0", "sigma_abs", "sigma_a ", "sigma_inc", "sigma_i ", "column_j", "column_d", "column_F2", "column_DW", "column_Dd", "column_inv2d", "column_1/2d", "column_sintheta/lambda", "column_q", /* 14 */ "DW", "Debye_Waller", "delta_d_d/d", "column_F ", "V_rho", "density", "weight", "nb_atoms", "multiplicity", /* 23 */ - "column_ppm", "column_strain", NULL); + "column_ppm", "column_strain", "ncmat2hklversion", "ncrystal_cfgstr", NULL); + int ncmat2hklversion = -1; + int has_ncrystal_cfgstr = 0; if (parsing) { if (parsing[0] && !info->V_0) @@ -468,12 +569,25 @@ SHARE info->column_order[8] = atoi (parsing[24]); if (parsing[25]) info->column_order[8] = atoi (parsing[25]); - for (i = 0; i <= 25; i++) + if (parsing[26]) + ncmat2hklversion = atoi (parsing[26]); + if (parsing[27]) + has_ncrystal_cfgstr = 1; + for (i = 0; i <= 27; i++) if (parsing[i]) free (parsing[i]); free (parsing); } + //First round of laz/lau files from ncrystal_ncmat2hkl had an n_atoms factor + //wrong in sigma_a/sigma_i. Luckily we can detect such files. + const int is_buggy_ncmat2hkl_laz = ( has_ncrystal_cfgstr + && ncmat2hklversion < 2 ); + if ( is_buggy_ncmat2hkl_laz ) { + info->sigma_a /= info->at_nb; + info->sigma_i /= info->at_nb; + } + if (!sTable.rows) exit (fprintf (stderr, "PowderN: %s: Error: The number of rows in %s " @@ -559,7 +673,6 @@ SHARE list[list_count].DWfactor = DWfactor; list[list_count].w = w; list[list_count].F2 = F2; - list[list_count].Epsilon = Epsilon; /* adjust multiplicity if j-column + multiple d-spacing lines */ /* if d = previous d, increase line duplication index */ @@ -815,12 +928,22 @@ INITIALIZE } if (reflections && strlen (reflections) && strcmp (reflections, "NULL") && strcmp (reflections, "0")) { - i = read_line_data (reflections, &line_info); + if ( strstr(reflections, ".ncmat") != NULL || strstr(reflections, "::") != NULL ) { + MPI_MASTER (printf ("PowderN: %s: NCrystal cfg-string detected.\n", + NAME_CURRENT_COMP);); + i = read_line_data_ncrystal(reflections, &line_info); + } else { + i = read_line_data (reflections, &line_info); + } if (i == 0) exit (fprintf (stderr, "PowderN: %s: reflection file %s is not valid.\n" - "ERROR Please check file format (laz or lau).\n", + "ERROR Please check file format (laz or lau or NCrystal).\n", NAME_CURRENT_COMP, reflections)); + } else { + MPI_MASTER (printf ("PowderN: %s: Using incoherent elastic scattering only.\n", NAME_CURRENT_COMP );); + line_info.count = 0; + i = 0; } /* compute the scattering unit density from material weight and density */ From 237a490c545a2392cef64204a664785519d251c9 Mon Sep 17 00:00:00 2001 From: Thomas Kittelmann Date: Wed, 15 Apr 2026 15:19:50 +0200 Subject: [PATCH 2/7] PowderN: Print NCrystal cfg-string --- mcstas-comps/samples/PowderN.comp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/mcstas-comps/samples/PowderN.comp b/mcstas-comps/samples/PowderN.comp index 53e301957..1194d7492 100644 --- a/mcstas-comps/samples/PowderN.comp +++ b/mcstas-comps/samples/PowderN.comp @@ -929,8 +929,8 @@ INITIALIZE if (reflections && strlen (reflections) && strcmp (reflections, "NULL") && strcmp (reflections, "0")) { if ( strstr(reflections, ".ncmat") != NULL || strstr(reflections, "::") != NULL ) { - MPI_MASTER (printf ("PowderN: %s: NCrystal cfg-string detected.\n", - NAME_CURRENT_COMP);); + MPI_MASTER (printf ("PowderN: %s: NCrystal cfg-string detected (\"%s\").\n", + NAME_CURRENT_COMP,reflections);); i = read_line_data_ncrystal(reflections, &line_info); } else { i = read_line_data (reflections, &line_info); From d8757953b4a2f7501ea990cb4efe220f5c94ee15 Mon Sep 17 00:00:00 2001 From: Thomas Kittelmann Date: Wed, 15 Apr 2026 15:21:05 +0200 Subject: [PATCH 3/7] Add PowderN-with-NCrystal in instrument tests --- .../Test_PowderN/Test_PowderN.instr | 1 + .../Test_Powders/Test_Powders.instr | 20 +++++++++++++++++-- 2 files changed, 19 insertions(+), 2 deletions(-) diff --git a/mcstas-comps/examples/Tests_samples/Test_PowderN/Test_PowderN.instr b/mcstas-comps/examples/Tests_samples/Test_PowderN/Test_PowderN.instr index ec6a1781c..18a1a3c25 100644 --- a/mcstas-comps/examples/Tests_samples/Test_PowderN/Test_PowderN.instr +++ b/mcstas-comps/examples/Tests_samples/Test_PowderN/Test_PowderN.instr @@ -20,6 +20,7 @@ * %Example: lambda=1 directbeam=1 SPLITS=5 Detector: Sph_mon_I=4.77847e+09 * %Example: lambda=1 directbeam=1 SPLITS=10 Detector: Sph_mon_I=4.77847e+09 * %Example: lambda=1 directbeam=1 SPLITS=20 Detector: Sph_mon_I=4.77847e+09 +* %Example: lambda=5 reflections="stdlib::ZnO_sg186_ZincOxide.ncmat;temp=300K" directbeam=1 SPLITS=20 Detector: Sph_mon_I=2.03816e+8 * * %Parameters * lambda: [Angs] Wavelength emitted from source, 1% wl-interval around. diff --git a/mcstas-comps/examples/Tests_samples/Test_Powders/Test_Powders.instr b/mcstas-comps/examples/Tests_samples/Test_Powders/Test_Powders.instr index be2b2ffdb..60c6b6f39 100644 --- a/mcstas-comps/examples/Tests_samples/Test_Powders/Test_Powders.instr +++ b/mcstas-comps/examples/Tests_samples/Test_Powders/Test_Powders.instr @@ -14,24 +14,32 @@ * %Description * A test instrument for Powder output from different sample components. * +* %Example: lambda=2.5 directbeam=0 comp=0 material=Ge SPLITS=1 Detector: Sph_mon_I=3.67e+08 +* %Example: lambda=2.5 directbeam=0 comp=0 material=Ge SPLITS=1 Detector: psd_mon_I=7.35e+05 * %Example: lambda=2.5 directbeam=0 comp=1 material=Ge SPLITS=1 Detector: Sph_mon_I=4.2e+08 * %Example: lambda=2.5 directbeam=0 comp=1 material=Ge SPLITS=1 Detector: psd_mon_I=8.3e+05 * %Example: lambda=2.5 directbeam=0 comp=2 material=Ge SPLITS=1 Detector: Sph_mon_I=4.2e+08 * %Example: lambda=2.5 directbeam=0 comp=2 material=Ge SPLITS=1 Detector: psd_mon_I=8.3e+05 * %Example: lambda=2.5 directbeam=0 comp=3 material=Ge SPLITS=1 Detector: Sph_mon_I=4.2e+08 * %Example: lambda=2.5 directbeam=0 comp=3 material=Ge SPLITS=1 Detector: psd_mon_I=8.3e+05 +* %Example: lambda=2.5 directbeam=0 comp=0 material=Al twotheta=76.5 SPLITS=1 Detector: Sph_mon_I=9.1e+07 +* %Example: lambda=2.5 directbeam=0 comp=0 material=Al twotheta=76.5 SPLITS=1 Detector: psd_mon_I=1.94e+05 * %Example: lambda=2.5 directbeam=0 comp=1 material=Al twotheta=76.5 SPLITS=1 Detector: Sph_mon_I=1.1e+08 * %Example: lambda=2.5 directbeam=0 comp=1 material=Al twotheta=76.5 SPLITS=1 Detector: psd_mon_I=2e+05 * %Example: lambda=2.5 directbeam=0 comp=2 material=Al twotheta=76.5 SPLITS=1 Detector: Sph_mon_I=1.1e+08 * %Example: lambda=2.5 directbeam=0 comp=2 material=Al twotheta=76.5 SPLITS=1 Detector: psd_mon_I=2e+05 * %Example: lambda=2.5 directbeam=0 comp=3 material=Al twotheta=76.5 SPLITS=1 Detector: Sph_mon_I=1.1e+08 * %Example: lambda=2.5 directbeam=0 comp=3 material=Al twotheta=76.5 SPLITS=1 Detector: psd_mon_I=2e+05 +* %Example: lambda=2.5 directbeam=0 comp=0 material=LaMnO3 twotheta=80 SPLITS=1 Detector: Sph_mon_I=2.48e+08 +* %Example: lambda=2.5 directbeam=0 comp=0 material=LaMnO3 twotheta=80 SPLITS=1 Detector: psd_mon_I=1.78e+05 * %Example: lambda=2.5 directbeam=0 comp=1 material=LaMnO3 twotheta=80 SPLITS=1 Detector: Sph_mon_I=3.1e+08 * %Example: lambda=2.5 directbeam=0 comp=1 material=LaMnO3 twotheta=80 SPLITS=1 Detector: psd_mon_I=1.9e+05 * %Example: lambda=2.5 directbeam=0 comp=2 material=LaMnO3 twotheta=80 SPLITS=1 Detector: Sph_mon_I=3.1e+08 * %Example: lambda=2.5 directbeam=0 comp=2 material=LaMnO3 twotheta=80 SPLITS=1 Detector: psd_mon_I=1.9e+05 * %Example: lambda=2.5 directbeam=0 comp=3 material=LaMnO3 twotheta=80 SPLITS=1 Detector: Sph_mon_I=3.1e+08 * %Example: lambda=2.5 directbeam=0 comp=3 material=LaMnO3 twotheta=80 SPLITS=1 Detector: psd_mon_I=1.9e+05 +* %Example: lambda=2.5 directbeam=0 comp=0 material=NaCl twotheta=78 SPLITS=1 Detector: Sph_mon_I=2.13e+08 +* %Example: lambda=2.5 directbeam=0 comp=0 material=NaCl twotheta=78 SPLITS=1 Detector: psd_mon_I=3.2e+05 * %Example: lambda=2.5 directbeam=0 comp=1 material=NaCl twotheta=78 SPLITS=1 Detector: Sph_mon_I=2.5e+08 * %Example: lambda=2.5 directbeam=0 comp=1 material=NaCl twotheta=78 SPLITS=1 Detector: psd_mon_I=3.4e+05 * %Example: lambda=2.5 directbeam=0 comp=2 material=NaCl twotheta=78 SPLITS=1 Detector: Sph_mon_I=2.5e+08 @@ -40,7 +48,7 @@ * %Example: lambda=2.5 directbeam=0 comp=3 material=NaCl twotheta=78 SPLITS=1 Detector: psd_mon_I=3.4e+05 * * %Parameters -* comp: [1] 1=PowderN, 2=Single_crystal, 3=NCrystal +* comp: [1] 0=PowderN-with-NCMAT, 1=PowderN, 2=Single_crystal, 3=NCrystal * lambda: [Angs] Wavelength emitted from source, 1% wl-interval around. * L1: [m] Source-sample distance * directbeam: [1] Suppress direct beam or not @@ -57,6 +65,7 @@ DEFINE INSTRUMENT Test_PowderN(int comp=1, lambda=2.5, L1=10, int directbeam=0, DECLARE %{ char ciffile[128]; char ncmatfile[128]; + char powdern_reflections[128]; %} /* The INITIALIZE section is executed when the simulation starts */ @@ -80,6 +89,13 @@ INITIALIZE fprintf(stderr,"Material %s not supported\n",material); exit(-1); } + if ( comp == 0 ) { + // Special: Use PowderN but with the ncmat file + sprintf(powdern_reflections,"%s",ncmatfile); + comp=1; + } else { + sprintf(powdern_reflections,"%s",ciffile); + } %} /* Here comes the TRACE section, where the actual */ @@ -101,7 +117,7 @@ SPLIT SPLITS COMPONENT sample_cradle = Arm() AT (0, 0, L1) RELATIVE PREVIOUS COMPONENT Pow_PowderN = PowderN( - radius=0.005, yheight=0.1, reflections=ciffile, p_transmit=frac_t) + radius=0.005, yheight=0.1, reflections=powdern_reflections, p_transmit=frac_t) WHEN (comp==1) AT (0, 0, 0) RELATIVE sample_cradle From 75334bf786a973ebf4ce67a3a8cff0f4e0fb6a9e Mon Sep 17 00:00:00 2001 From: Thomas Kittelmann Date: Wed, 15 Apr 2026 15:29:18 +0200 Subject: [PATCH 4/7] clang-format on PowderN update --- mcstas-comps/samples/PowderN.comp | 101 ++++++++++++++---------------- 1 file changed, 46 insertions(+), 55 deletions(-) diff --git a/mcstas-comps/samples/PowderN.comp b/mcstas-comps/samples/PowderN.comp index 1194d7492..d318dab40 100644 --- a/mcstas-comps/samples/PowderN.comp +++ b/mcstas-comps/samples/PowderN.comp @@ -389,27 +389,24 @@ SHARE #endif double - ncrystalpowdern_determine_sigma_inc ( ncrystal_info_t ncobj ) { + ncrystalpowdern_determine_sigma_inc (ncrystal_info_t ncobj) { // Digging out sigma_inc via the NCrystal C API is not as easy as it // should be yet, so for now we do it the hard way. - unsigned ncomps = ncrystal_info_ncomponents( ncobj ); + unsigned ncomps = ncrystal_info_ncomponents (ncobj); double sum = 0.0; - for ( unsigned icomp = 0; icomp < ncomps; ++icomp ) { - //Get component fraction and atomdata: + for (unsigned icomp = 0; icomp < ncomps; ++icomp) { + // Get component fraction and atomdata: double fraction; - unsigned atomdataidx;//unused - ncrystal_info_getcomponent( ncobj, icomp, &atomdataidx, &fraction ); - ncrystal_atomdata_t atomdata - = ncrystal_create_component_atomdata( ncobj, icomp ); - //Get incoherent xsect from atomdata: + unsigned atomdataidx; // unused + ncrystal_info_getcomponent (ncobj, icomp, &atomdataidx, &fraction); + ncrystal_atomdata_t atomdata = ncrystal_create_component_atomdata (ncobj, icomp); + // Get incoherent xsect from atomdata: const char* displaylabel; const char* description; double mass, incxs, cohsl_fm, absxs; unsigned nsubcomponents, zval, aval; - ncrystal_atomdata_getfields( atomdata, &displaylabel, &description, - &mass, &incxs, &cohsl_fm, &absxs, - &nsubcomponents, &zval, &aval ); - ncrystal_unref(&atomdata); + ncrystal_atomdata_getfields (atomdata, &displaylabel, &description, &mass, &incxs, &cohsl_fm, &absxs, &nsubcomponents, &zval, &aval); + ncrystal_unref (&atomdata); sum += incxs * fraction; } return sum; @@ -417,36 +414,35 @@ SHARE int read_line_data_ncrystal (const char* cfgstr, struct line_info_struct* info) { - ncrystal_info_t ncobj = ncrystal_create_info(cfgstr); - if ( ncrystal_info_nphases(ncobj) != 0 ) { - exit (fprintf (stderr,"PowderN: %s: Error: Only single phase NCrystal " + ncrystal_info_t ncobj = ncrystal_create_info (cfgstr); + if (ncrystal_info_nphases (ncobj) != 0) { + exit (fprintf (stderr, + "PowderN: %s: Error: Only single phase NCrystal " "materials are currently supported by PowderN\n", info->compname)); } - const double numberdensity = ncrystal_info_getnumberdensity(ncobj); - const int nhkl = ncrystal_info_nhkl( ncobj ); - if ( nhkl == 0 ) { - printf("PowderN: %s: WARNING: NCrystal material " - "does not contain reflections\n",info->compname); + const double numberdensity = ncrystal_info_getnumberdensity (ncobj); + const int nhkl = ncrystal_info_nhkl (ncobj); + if (nhkl == 0) { + printf ("PowderN: %s: WARNING: NCrystal material " + "does not contain reflections\n", + info->compname); } else { - MPI_MASTER (printf ("PowderN: %s: Loading %d reflections from %s\n", - info->compname, nhkl, cfgstr);); + MPI_MASTER (printf ("PowderN: %s: Loading %d reflections from %s\n", info->compname, nhkl, cfgstr);); } unsigned spacegroup, n_atoms; double lattice_a, lattice_b, lattice_c, alpha, beta, gamma, cell_volume; - int has_structure - = ncrystal_info_getstructure( ncobj, &spacegroup, - &lattice_a, &lattice_b, &lattice_c, - &alpha, &beta, &gamma, - &cell_volume, &n_atoms ); - if ( !has_structure ) { - exit (fprintf (stderr,"PowderN: %s: Error: NCrystal material " - "does not contain crystal structure\n",info->compname)); + int has_structure = ncrystal_info_getstructure (ncobj, &spacegroup, &lattice_a, &lattice_b, &lattice_c, &alpha, &beta, &gamma, &cell_volume, &n_atoms); + if (!has_structure) { + exit (fprintf (stderr, + "PowderN: %s: Error: NCrystal material " + "does not contain crystal structure\n", + info->compname)); } - //Note we use V_0=n_atoms/numdens and not V_0 = cell_volume. This way, it - //supports density scaling that the user might have performed with the - //NCrystal cfg-string parameters (e.g. "...;density=0.6x"). + // Note we use V_0=n_atoms/numdens and not V_0 = cell_volume. This way, it + // supports density scaling that the user might have performed with the + // NCrystal cfg-string parameters (e.g. "...;density=0.6x"). info->V_0 = n_atoms / numberdensity; info->at_nb = n_atoms; @@ -455,25 +451,22 @@ SHARE /* allocate line_data array */ struct line_data* list = NULL; list = (struct line_data*)malloc (nhkl * sizeof (struct line_data)); - info->sigma_a = ncrystal_info_getxsectabsorption(ncobj); - info->sigma_i = ncrystalpowdern_determine_sigma_inc(ncobj); - const double w = ( info->Dd >= 0.0 ? info->Dd : 0.0 ); - const double Epsilon = ( ( info->Epsilon && fabs (Epsilon) < 1e6 ) - ? info->Epsilon * 1e-6 - : 0.0 ); - for ( int idx = 0; idx < nhkl; ++idx ) { + info->sigma_a = ncrystal_info_getxsectabsorption (ncobj); + info->sigma_i = ncrystalpowdern_determine_sigma_inc (ncobj); + const double w = (info->Dd >= 0.0 ? info->Dd : 0.0); + const double Epsilon = ((info->Epsilon && fabs (Epsilon) < 1e6) ? info->Epsilon * 1e-6 : 0.0); + for (int idx = 0; idx < nhkl; ++idx) { int h, k, l, mult; double dsp, fsq; - ncrystal_info_gethkl( ncobj, idx, &h, &k, &l, &mult, &dsp, &fsq ); + ncrystal_info_gethkl (ncobj, idx, &h, &k, &l, &mult, &dsp, &fsq); list[idx].j = mult; - double q = (2.0*PI)/dsp; + double q = (2.0 * PI) / dsp; if (Epsilon) q -= Epsilon * q; list[idx].q = q; list[idx].DWfactor = 1.0; list[idx].w = w; list[idx].F2 = fsq; - } ncrystal_unref (&ncobj); info->list = list; @@ -495,7 +488,7 @@ SHARE char* filename = NULL; if (!SC_file) { - //Should not be possible, was checked by calling code in INITIALIZE. + // Should not be possible, was checked by calling code in INITIALIZE. fprintf (stderr, "PowderN: logic error (SC_file is NULL)!\n"); exit (-1); } @@ -579,11 +572,10 @@ SHARE free (parsing); } - //First round of laz/lau files from ncrystal_ncmat2hkl had an n_atoms factor - //wrong in sigma_a/sigma_i. Luckily we can detect such files. - const int is_buggy_ncmat2hkl_laz = ( has_ncrystal_cfgstr - && ncmat2hklversion < 2 ); - if ( is_buggy_ncmat2hkl_laz ) { + // First round of laz/lau files from ncrystal_ncmat2hkl had an n_atoms factor + // wrong in sigma_a/sigma_i. Luckily we can detect such files. + const int is_buggy_ncmat2hkl_laz = (has_ncrystal_cfgstr && ncmat2hklversion < 2); + if (is_buggy_ncmat2hkl_laz) { info->sigma_a /= info->at_nb; info->sigma_i /= info->at_nb; } @@ -928,10 +920,9 @@ INITIALIZE } if (reflections && strlen (reflections) && strcmp (reflections, "NULL") && strcmp (reflections, "0")) { - if ( strstr(reflections, ".ncmat") != NULL || strstr(reflections, "::") != NULL ) { - MPI_MASTER (printf ("PowderN: %s: NCrystal cfg-string detected (\"%s\").\n", - NAME_CURRENT_COMP,reflections);); - i = read_line_data_ncrystal(reflections, &line_info); + if (strstr (reflections, ".ncmat") != NULL || strstr (reflections, "::") != NULL) { + MPI_MASTER (printf ("PowderN: %s: NCrystal cfg-string detected (\"%s\").\n", NAME_CURRENT_COMP, reflections);); + i = read_line_data_ncrystal (reflections, &line_info); } else { i = read_line_data (reflections, &line_info); } @@ -941,7 +932,7 @@ INITIALIZE "ERROR Please check file format (laz or lau or NCrystal).\n", NAME_CURRENT_COMP, reflections)); } else { - MPI_MASTER (printf ("PowderN: %s: Using incoherent elastic scattering only.\n", NAME_CURRENT_COMP );); + MPI_MASTER (printf ("PowderN: %s: Using incoherent elastic scattering only.\n", NAME_CURRENT_COMP);); line_info.count = 0; i = 0; } From 52ee02273e988f2b0f2a5ebce302ebe073797142 Mon Sep 17 00:00:00 2001 From: Thomas Kittelmann Date: Wed, 15 Apr 2026 16:29:31 +0200 Subject: [PATCH 5/7] Fix cppcheck lint --- mcstas-comps/samples/PowderN.comp | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/mcstas-comps/samples/PowderN.comp b/mcstas-comps/samples/PowderN.comp index d318dab40..36f6baf58 100644 --- a/mcstas-comps/samples/PowderN.comp +++ b/mcstas-comps/samples/PowderN.comp @@ -451,10 +451,15 @@ SHARE /* allocate line_data array */ struct line_data* list = NULL; list = (struct line_data*)malloc (nhkl * sizeof (struct line_data)); + if (!list) { + exit (fprintf (stderr, + "PowderN: %s: Error: Could not allocate line array\n", + info->compname)); + } info->sigma_a = ncrystal_info_getxsectabsorption (ncobj); info->sigma_i = ncrystalpowdern_determine_sigma_inc (ncobj); const double w = (info->Dd >= 0.0 ? info->Dd : 0.0); - const double Epsilon = ((info->Epsilon && fabs (Epsilon) < 1e6) ? info->Epsilon * 1e-6 : 0.0); + const double Epsilon = ((info->Epsilon && fabs (info->Epsilon) < 1e6) ? info->Epsilon * 1e-6 : 0.0); for (int idx = 0; idx < nhkl; ++idx) { int h, k, l, mult; double dsp, fsq; @@ -602,6 +607,11 @@ SHARE } /* allocate line_data array */ list = (struct line_data*)malloc (size * sizeof (struct line_data)); + if (!list) { + exit (fprintf (stderr, + "PowderN: %s: Error: Could not allocate line array\n", + info->compname)); + } for (i = 0; i < size; i++) { /* printf("Reading in line %i\n",i);*/ From f696e8a5577b80a77d48ba0d53107fa685aaf8d7 Mon Sep 17 00:00:00 2001 From: Thomas Kittelmann Date: Thu, 16 Apr 2026 08:39:06 +0200 Subject: [PATCH 6/7] Update mcstas-conda-basictest workflow --- .github/workflows/mcstas-conda-basictest.yml | 42 +++++++++++++++++--- 1 file changed, 37 insertions(+), 5 deletions(-) diff --git a/.github/workflows/mcstas-conda-basictest.yml b/.github/workflows/mcstas-conda-basictest.yml index 95a66ad1e..776f1ced5 100644 --- a/.github/workflows/mcstas-conda-basictest.yml +++ b/.github/workflows/mcstas-conda-basictest.yml @@ -85,6 +85,27 @@ jobs: run: | ./src/devel/bin/mccode-build-conda -m mcstas -s $PWD/src -b $PWD/build_mcstas + - name: Validate build output + id: build-validation + if: always() + run: | + set -e + set -u + set -x + if [ "$RUNNER_OS" == "Windows" ]; + then + echo "Validating Windows build output..." + echo "CONDA_PREFIX: $CONDA_PREFIX" + echo "Checking for mcstas executable..." + test -f ${CONDA_PREFIX}/bin/mcstas || test -f ${CONDA_PREFIX}/bin/mcstas.bat || { echo "ERROR: mcstas not found"; exit 1; } + echo "Checking for mctest executable..." + test -f ${CONDA_PREFIX}/bin/mctest.bat || { echo "ERROR: mctest.bat not found"; ls -la ${CONDA_PREFIX}/bin/ | grep -i mctest || echo "No mctest found"; exit 1; } + else + echo "Validating Unix build output..." + test -f ${CONDA_PREFIX}/bin/mcstas || { echo "ERROR: mcstas not found"; exit 1; } + test -f ${CONDA_PREFIX}/bin/mctest || { echo "ERROR: mctest not found"; exit 1; } + fi + - name: Post install openmpi hacks macOS id: post-install-openmpi-hacks-macOS if: runner.os == 'macOS' @@ -225,6 +246,17 @@ jobs: export MCTEST_EXECUTABLE="mctest" export PERMISSIVE=" " export PATH=${PATH}:${PWD}/install_mcstas/bin/:${PWD}/install_mcstas/mcstas/3.99.99/bin/ + + if [ "$RUNNER_OS" == "Windows" ]; + then + echo "Windows build - debugging environment:" + echo "PATH: $PATH" + echo "CONDA_PREFIX: $CONDA_PREFIX" + echo "Available mctest files:" + find ${CONDA_PREFIX}/bin/ -name "*mctest*" -type f || echo "No mctest found" + ls -la ${CONDA_PREFIX}/bin/ | grep -i mctest || echo "No mctest in bin directory" + fi + # Check if any instr files were modified during last commit cd src export CHANGEDCOMPS=`git diff --name-only HEAD HEAD~1| grep \.comp\$ | grep mcstas-comps | xargs -n1 basename | sed s/\.comp//g | xargs echo` @@ -239,9 +271,9 @@ jobs: if [ "$NUMMATCH" -gt "0" ]; then if [ "$RUNNER_OS" != "Windows" ]; then - mctest --mpi=2 --testdir run_${comp} --comp=${comp} --suffix=CHANGES_${{ matrix.mpi }} $PERMISSIVE --verbose + mctest --mpi=2 --testdir run_${comp} --comp=${comp} --suffix=CHANGES_${{ matrix.mpi }} $PERMISSIVE --verbose || { echo "mctest failed with exit code $?"; exit 1; } else - mctest.bat --mpi=2 --testdir run_${comp} --comp=${comp} --suffix=CHANGES_${{ matrix.mpi }} $PERMISSIVE --verbose + mctest.bat --mpi=2 --testdir run_${comp} --comp=${comp} --suffix=CHANGES_${{ matrix.mpi }} $PERMISSIVE --verbose || { echo "mctest.bat failed with exit code $?"; exit 1; } fi else echo No matching tests found @@ -272,10 +304,10 @@ jobs: fi mkdir run_mctest && cd run_mctest if [ "$RUNNER_OS" != "Windows" ]; then - mctest --mpi=2 --testdir $PWD $SCOPE --suffix=CHANGES_${{ matrix.mpi }} $PERMISSIVE + mctest --mpi=2 --testdir $PWD $SCOPE --suffix=CHANGES_${{ matrix.mpi }} $PERMISSIVE || { echo "mctest failed with exit code $?"; exit 1; } mcviewtest --nobrowse $PWD else - mctest.bat --mpi=2 --testdir $PWD $SCOPE --suffix=CHANGES_${{ matrix.mpi }} $PERMISSIVE + mctest.bat --mpi=2 --testdir $PWD $SCOPE --suffix=CHANGES_${{ matrix.mpi }} $PERMISSIVE || { echo "mctest.bat failed with exit code $?"; exit 1; } mcviewtest.bat --nobrowse $PWD fi fi @@ -303,4 +335,4 @@ jobs: uses: mxschmitt/action-tmate@v3 if: always() && (inputs.manual-debugging == true) with: - limit-access-to-actor: true + limit-access-to-actor: true \ No newline at end of file From f07b455f9445b79be340806ee86e1cbc1af883fc Mon Sep 17 00:00:00 2001 From: Peter Willendrup Date: Thu, 16 Apr 2026 14:33:41 +0200 Subject: [PATCH 7/7] Temporary: Work around running cif2hkl on LaMnO3 / Windows --- .../Tests_samples/Test_Powders/LaMnO3.lau | 63428 ++++++++++++++++ .../Test_Powders/Test_Powders.instr | 6 + 2 files changed, 63434 insertions(+) create mode 100644 mcstas-comps/examples/Tests_samples/Test_Powders/LaMnO3.lau diff --git a/mcstas-comps/examples/Tests_samples/Test_Powders/LaMnO3.lau b/mcstas-comps/examples/Tests_samples/Test_Powders/LaMnO3.lau new file mode 100644 index 000000000..a1dbfb80a --- /dev/null +++ b/mcstas-comps/examples/Tests_samples/Test_Powders/LaMnO3.lau @@ -0,0 +1,63428 @@ +# TITLE La4 Mn4 O4 O8 [Orthorhombic, Centric (-1 at origin)] +# a b c alpha beta gamma +# CELL 5.53670 5.74730 7.69290 90.00000 90.00000 90.00000 +# SPCGRP P b n m [Number 62] +# X Y Z B Occ Spin Charge +# Atom La1 -0.00780 0.04900 0.25000 0.00000 0.50000 0.00000 0.00000 +# Atom Mn1 0.50000 0.00000 0.00000 0.00000 0.50000 0.00000 0.00000 +# Atom O1 0.07450 0.48740 0.25000 0.00000 0.50000 0.00000 0.00000 +# Atom O2 0.72560 0.30660 0.03840 0.00000 1.00000 0.00000 0.00000 +# COMMAND cif2hkl LaMnO3.cif --output LaMnO3.lau +# CIF2HKL (c) Synchrotron Soleil, based on CrysFML +# DATE 16/04/2026 at 14:25:56 +# +# Physical parameters: +# sigma_coh 91.90285 coherent scattering cross section in [barn] +# sigma_inc 6.14016 incoherent scattering cross section in [barn] +# sigma_abs 89.08228 absorption scattering cross section in [barn] +# density 6.56199 in [g/cm^3] +# weight 967.36700 in [g/mol] +# Vc 244.79634 volume of unit cell in [A^3] +# lattice_a 5.53670 lattice parameter a in [Angs] +# lattice_b 5.74730 lattice parameter b in [Angs] +# lattice_c 7.69290 lattice parameter c in [Angs] +# lattice_aa 90.00000 lattice angle alpha in [deg] +# lattice_bb 90.00000 lattice angle beta in [deg] +# lattice_cc 90.00000 lattice angle gamma in [deg] +# STRUCTURE FACTORS(NEUTRONS) +# +# Format parameters: Crystallographica format +# column_h 1 +# column_k 2 +# column_l 3 +# column_j 4 multiplicity 'j' +# column_d 5 d-spacing 'd' in [Angs] +# column_F2 6 norm of scattering factor |F|^2 in [barn] +# +# List 63390 reflections for lambda > 0.5000 [Angs], decreasing d-spacing. +# H K L Mult dspc |Fc|^2 + 1 0 -1 4 4.49383 0.44274047E-01 + -1 0 -1 4 4.49383 0.44273973E-01 + -1 0 1 4 4.49383 0.44274047E-01 + 1 0 1 4 4.49383 0.44273973E-01 + 1 1 0 4 3.98741 0.79021239E+01 + 1 -1 0 4 3.98741 0.79021211E+01 + -1 1 0 4 3.98741 0.79021211E+01 + -1 -1 0 4 3.98741 0.79021239E+01 + 0 0 -2 2 3.84645 0.89813614E+01 + 0 0 2 2 3.84645 0.89813614E+01 + -1 1 1 8 3.54013 0.10052769E+01 + -1 -1 1 8 3.54013 0.10052783E+01 + -1 -1 -1 8 3.54013 0.10052786E+01 + 1 1 1 8 3.54013 0.10052786E+01 + 1 1 -1 8 3.54013 0.10052783E+01 + -1 1 -1 8 3.54013 0.10052786E+01 + 1 -1 1 8 3.54013 0.10052786E+01 + 1 -1 -1 8 3.54013 0.10052769E+01 + 0 2 0 2 2.87365 0.67571609E-03 + 0 -2 0 2 2.87365 0.67571609E-03 + 2 0 0 2 2.76835 0.15915239E+01 + -2 0 0 2 2.76835 0.15915239E+01 + 1 1 2 8 2.76834 0.40758213E+00 + 1 -1 2 8 2.76834 0.40758222E+00 + 1 1 -2 8 2.76834 0.40758154E+00 + -1 -1 2 8 2.76834 0.40758154E+00 + 1 -1 -2 8 2.76834 0.40758169E+00 + -1 1 2 8 2.76834 0.40758169E+00 + -1 1 -2 8 2.76834 0.40758222E+00 + -1 -1 -2 8 2.76834 0.40758213E+00 + 0 2 -1 4 2.69197 0.66190636E+00 + 0 -2 1 4 2.69197 0.66190636E+00 + 0 2 1 4 2.69197 0.66190857E+00 + 0 -2 -1 4 2.69197 0.66190857E+00 + -1 -2 0 4 2.55057 0.74887428E+01 + 1 2 0 4 2.55057 0.74887428E+01 + -1 2 0 4 2.55057 0.74887509E+01 + 1 -2 0 4 2.55057 0.74887509E+01 + 2 1 0 4 2.49410 0.18595790E+01 + 2 -1 0 4 2.49410 0.18595767E+01 + -2 -1 0 4 2.49410 0.18595790E+01 + -2 1 0 4 2.49410 0.18595767E+01 + 1 2 1 8 2.42098 0.30027306E+01 + 1 -2 1 8 2.42098 0.30027323E+01 + 1 -2 -1 8 2.42098 0.30027339E+01 + -1 -2 -1 8 2.42098 0.30027306E+01 + -1 -2 1 8 2.42098 0.30027313E+01 + -1 2 -1 8 2.42098 0.30027323E+01 + 1 2 -1 8 2.42098 0.30027313E+01 + -1 2 1 8 2.42098 0.30027339E+01 + -2 -1 -1 8 2.37252 0.52321334E+01 + 2 -1 -1 8 2.37252 0.52321291E+01 + 2 1 1 8 2.37252 0.52321334E+01 + 2 1 -1 8 2.37252 0.52321277E+01 + 2 -1 1 8 2.37252 0.52321224E+01 + -2 -1 1 8 2.37252 0.52321277E+01 + -2 1 1 8 2.37252 0.52321291E+01 + -2 1 -1 8 2.37252 0.52321224E+01 + 1 0 3 4 2.32685 0.15399496E+02 + -1 0 3 4 2.32685 0.15399492E+02 + 1 0 -3 4 2.32685 0.15399492E+02 + -1 0 -3 4 2.32685 0.15399496E+02 + 0 -2 2 4 2.30213 0.91969330E+02 + 0 2 2 4 2.30213 0.91969345E+02 + 0 2 -2 4 2.30213 0.91969330E+02 + 0 -2 -2 4 2.30213 0.91969345E+02 + 2 0 -2 4 2.24691 0.10138125E+03 + 2 0 2 4 2.24691 0.10138125E+03 + -2 0 2 4 2.24691 0.10138125E+03 + -2 0 -2 4 2.24691 0.10138125E+03 + -1 -1 -3 8 2.15680 0.25649676E+01 + 1 1 3 8 2.15680 0.25649676E+01 + -1 1 3 8 2.15680 0.25649657E+01 + 1 -1 -3 8 2.15680 0.25649657E+01 + 1 -1 3 8 2.15680 0.25649664E+01 + -1 -1 3 8 2.15680 0.25649681E+01 + 1 1 -3 8 2.15680 0.25649681E+01 + -1 1 -3 8 2.15680 0.25649664E+01 + -1 2 2 8 2.12570 0.84760551E+01 + -1 -2 2 8 2.12570 0.84760437E+01 + 1 -2 -2 8 2.12570 0.84760551E+01 + -1 -2 -2 8 2.12570 0.84760494E+01 + 1 -2 2 8 2.12570 0.84760494E+01 + 1 2 -2 8 2.12570 0.84760437E+01 + -1 2 -2 8 2.12570 0.84760494E+01 + 1 2 2 8 2.12570 0.84760494E+01 + 2 1 2 8 2.09267 0.12398690E+01 + 2 -1 -2 8 2.09267 0.12398732E+01 + 2 1 -2 8 2.09267 0.12398701E+01 + -2 -1 -2 8 2.09267 0.12398690E+01 + -2 -1 2 8 2.09267 0.12398701E+01 + 2 -1 2 8 2.09267 0.12398722E+01 + -2 1 2 8 2.09267 0.12398732E+01 + -2 1 -2 8 2.09267 0.12398722E+01 + 2 -2 0 4 1.99371 0.34779934E+02 + -2 2 0 4 1.99371 0.34779934E+02 + -2 -2 0 4 1.99371 0.34779911E+02 + 2 2 0 4 1.99371 0.34779911E+02 + -2 2 1 8 1.92995 0.56069117E+01 + -2 -2 -1 8 1.92995 0.56069160E+01 + 2 -2 -1 8 1.92995 0.56069117E+01 + 2 2 -1 8 1.92995 0.56069136E+01 + 2 -2 1 8 1.92995 0.56069193E+01 + 2 2 1 8 1.92995 0.56069160E+01 + -2 -2 1 8 1.92995 0.56069136E+01 + -2 2 -1 8 1.92995 0.56069193E+01 + 0 0 -4 2 1.92322 0.45809750E+02 + 0 0 4 2 1.92322 0.45809750E+02 + 0 -2 -3 4 1.91329 0.12564490E+02 + 0 -2 3 4 1.91329 0.12564488E+02 + 0 2 -3 4 1.91329 0.12564488E+02 + 0 2 3 4 1.91329 0.12564490E+02 + 1 3 0 4 1.81045 0.71013606E+00 + 1 -3 0 4 1.81045 0.71013433E+00 + -1 -3 0 4 1.81045 0.71013606E+00 + -1 3 0 4 1.81045 0.71013433E+00 + -1 -2 3 8 1.80836 0.19580928E+01 + 1 -2 3 8 1.80836 0.19580969E+01 + -1 2 -3 8 1.80836 0.19580969E+01 + 1 2 3 8 1.80836 0.19580941E+01 + -1 -2 -3 8 1.80836 0.19580941E+01 + 1 2 -3 8 1.80836 0.19580928E+01 + -1 2 3 8 1.80836 0.19580895E+01 + 1 -2 -3 8 1.80836 0.19580895E+01 + 3 0 -1 4 1.79464 0.78412600E+01 + -3 0 -1 4 1.79464 0.78412657E+01 + 3 0 1 4 1.79464 0.78412657E+01 + -3 0 1 4 1.79464 0.78412600E+01 + -2 1 3 8 1.78790 0.34140019E+01 + 2 -1 3 8 1.78790 0.34140062E+01 + 2 -1 -3 8 1.78790 0.34140019E+01 + 2 1 -3 8 1.78790 0.34139993E+01 + -2 -1 3 8 1.78790 0.34139993E+01 + 2 1 3 8 1.78790 0.34140050E+01 + -2 -1 -3 8 1.78790 0.34140050E+01 + -2 1 -3 8 1.78790 0.34140062E+01 + 2 2 2 8 1.77006 0.65470314E+01 + -2 2 -2 8 1.77006 0.65470314E+01 + 2 -2 2 8 1.77006 0.65470314E+01 + -2 -2 -2 8 1.77006 0.65470314E+01 + 2 2 -2 8 1.77006 0.65470304E+01 + -2 -2 2 8 1.77006 0.65470304E+01 + -2 2 2 8 1.77006 0.65470366E+01 + 2 -2 -2 8 1.77006 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0.29920988E+01 + -3 9 28 8 0.25005 0.29920926E+01 + -3 -9 28 8 0.25005 0.29920719E+01 + -3 9 -28 8 0.25005 0.29921024E+01 + 3 9 -28 8 0.25005 0.29920719E+01 + 3 -9 28 8 0.25005 0.29921024E+01 + 3 -9 -28 8 0.25005 0.29920926E+01 + 1 5 -30 8 0.25002 0.13694535E+02 + 1 5 30 8 0.25002 0.13694452E+02 + -1 5 30 8 0.25002 0.13694509E+02 + 1 -5 30 8 0.25002 0.13694403E+02 + 1 -5 -30 8 0.25002 0.13694509E+02 + -1 -5 30 8 0.25002 0.13694535E+02 + -1 -5 -30 8 0.25002 0.13694452E+02 + -1 5 -30 8 0.25002 0.13694403E+02 diff --git a/mcstas-comps/examples/Tests_samples/Test_Powders/Test_Powders.instr b/mcstas-comps/examples/Tests_samples/Test_Powders/Test_Powders.instr index 60c6b6f39..63e23fdf7 100644 --- a/mcstas-comps/examples/Tests_samples/Test_Powders/Test_Powders.instr +++ b/mcstas-comps/examples/Tests_samples/Test_Powders/Test_Powders.instr @@ -80,7 +80,13 @@ INITIALIZE sprintf(ciffile,"Al.cif"); sprintf(ncmatfile,"autogen_Al_sg225_cod1502689.ncmat"); } else if (!strcmp("LaMnO3",material)) { + /* PWFIXME: + Temporary workaround to not run cif2hkl on LaMnO3 on Windows... */ + #ifdef _MSC_EXTENSIONS + sprintf(ciffile,"LaMnO3.lau"); + #else sprintf(ciffile,"LaMnO3.cif"); + #endif sprintf(ncmatfile,"autogen_LaMnO3_sg62_cod1006141.ncmat"); } else if (!strcmp("NaCl",material)) { sprintf(ciffile,"NaCl.cif");