DRAFT: Experimental laz/lau -> ncmat replacement where possible

.github/workflows/mcstas-basictest.yml

@@ -429,13 +429,14 @@ jobs:
              export DIFFBASE=$(git merge-base origin/main HEAD)
            fi
            echo "Diffing against: $DIFFBASE"
-
+           export RUNALL="NO"
            export CHANGEDCOMPS=$(git diff --name-only $DIFFBASE HEAD | grep '\.comp$' | grep mcstas-comps | xargs -n1 basename | sed 's/\.comp//g' | sort | uniq | xargs echo)
            export NUMCHANGEDCOMPS=$(git diff --name-only $DIFFBASE HEAD | grep '\.comp$' | grep mcstas-comps | wc -l | xargs echo)
            cd -
            compindex=0
            if [ "$NUMCHANGEDCOMPS" != "0" ];
            then
+             if [ "$NUMCHANGEDCOMPS" -lt "5" ]; then
                for comp in $CHANGEDCOMPS;
                do
                  echo Finding tests including component $comp
@@ -448,10 +449,12 @@ jobs:
                    echo No matching tests found
                  fi
                done
+             else
+               export RUNALL="YES"
+             fi
            fi
 
            cd src
-           export RUNALL="NO"
            export CHANGEDINSTR=$(git diff --name-only $DIFFBASE HEAD | grep '\.instr$' | grep mcstas-comps | xargs -n1 basename | sed 's/\.instr//g' | sort | uniq | xargs echo | sed 's/ /,/g')
            export NUMCHANGEDINSTR=$(git diff --name-only $DIFFBASE HEAD | grep '\.instr$' | grep mcstas-comps | wc -l | xargs echo)
            echo ----

.github/workflows/mcxtrace-basictest.yml

@@ -436,13 +436,14 @@ jobs:
              export DIFFBASE=$(git merge-base origin/main HEAD)
            fi
            echo "Diffing against: $DIFFBASE"
-
-           export CHANGEDCOMPS=$(git diff --name-only $DIFFBASE HEAD | grep '\.comp$' | grep mcxtrace-comps | xargs -n1 basename | sed 's/\.comp//g' | sort | uniq | xargs echo)
-           export NUMCHANGEDCOMPS=$(git diff --name-only $DIFFBASE HEAD | grep '\.comp$' | grep mcxtrace-comps | wc -l | xargs echo)
+           export RUNALL="NO"
+           export CHANGEDCOMPS=$(git diff --name-only $DIFFBASE HEAD | grep '\.comp$' | grep mcstas-comps | xargs -n1 basename | sed 's/\.comp//g' | sort | uniq | xargs echo)
+           export NUMCHANGEDCOMPS=$(git diff --name-only $DIFFBASE HEAD | grep '\.comp$' | grep mcstas-comps | wc -l | xargs echo)
            cd -
            compindex=0
            if [ "$NUMCHANGEDCOMPS" != "0" ];
            then
+             if [ "$NUMCHANGEDCOMPS" -lt "5" ]; then
                for comp in $CHANGEDCOMPS;
                do
                  echo Finding tests including component $comp
@@ -455,10 +456,12 @@ jobs:
                    echo No matching tests found
                  fi
                done
+             else
+               export RUNALL="YES"
+             fi
            fi
 
            cd src
-           export RUNALL="NO"
            export CHANGEDINSTR=$(git diff --name-only $DIFFBASE HEAD | grep '\.instr$' | grep mcxtrace-comps | xargs -n1 basename | sed 's/\.instr//g' | sort | uniq | xargs echo | sed 's/ /,/g')
            export NUMCHANGEDINSTR=$(git diff --name-only $DIFFBASE HEAD | grep '\.instr$' | grep mcxtrace-comps | wc -l | xargs echo)
            echo ----

mcstas-comps/data/autogen_Al2Ca3F14Na2_sg199_cod1000236.ncmat

@@ -0,0 +1,168 @@
+NCMAT v7
+#
+# Al2Ca3F14Na2 (cubic, SG-199)
+#
+# Atoms per unit cell: 8xAl+12xCa+56xF+8xNa
+#
+# Structure converted (with NCrystal.cifutils module) from:
+#
+#   "Na~2~ Ca~3~ Al~2~ F~14~: A New Example of a Structure with "Independent
+#   F^-^" - A New Method of Comparison between Fluorides and Oxides of
+#   Different Formula"
+#   Courbion, G and Ferey, G [Journal of Solid State Chemistry, 1988]
+#   DOI: https://dx.doi.org/10.1016/0022-4596(88)90239-3
+#   Crystallography Open Database entry 1000236
+#   https://www.crystallography.net/cod/1000236.html
+#
+# IMPORTANT NOTICE: This is a mostly automatic conversion which has not been
+#                   verified!  In particular the @DYNINFO sections might need
+#                   post-editing. Before distributing this file to other people,
+#                   please review this, amend the comments here to document,
+#                   anything done, and remove this notice.
+#
+# Notice: The following WARNINGS were emitted when loading the CIF data:
+#
+#   NCrystalUserWarning : ignoring uiso info present in CIF input for "Al" since uiso_temperature parameter value is not provided
+#   NCrystalUserWarning : Anisotropic displacement for Al ignored (u11=0.0075, u12=-0.0002, u13=-0.0002, u22=0.0075, u23=-0.0002, u33=0.0075)
+#   NCrystalUserWarning : ignoring uiso info present in CIF input for "Ca" since uiso_temperature parameter value is not provided
+#   NCrystalUserWarning : Anisotropic displacement for Ca ignored (u11=0.0078, u12=0, u13=0, u22=0.0091, u23=0, u33=0.0078)
+#   (3x) NCrystalUserWarning :  ignoring uiso info present in CIF input for "F" since uiso_temperature parameter value is not provided
+#   NCrystalUserWarning : Anisotropic displacement for F ignored (u11=0.0104, u12=0.0014, u13=0.0014, u22=0.0104, u23=0.0014, u33=0.0104)
+#   NCrystalUserWarning : Anisotropic displacement for F ignored (u11=0.0114, u12=0.0025, u13=-0.0029, u22=0.0127, u23=-0.0007, u33=0.0125)
+#   NCrystalUserWarning : Anisotropic displacement for F ignored (u11=0.0131, u12=0.0026, u13=-0.0006, u22=0.0147, u23=-0.0059, u33=0.0154)
+#   NCrystalUserWarning : ignoring uiso info present in CIF input for "Na" since uiso_temperature parameter value is not provided
+#   NCrystalUserWarning : Anisotropic displacement for Na ignored (u11=0.0273, u12=-0.0088, u13=-0.0088, u22=0.0273, u23=-0.0088, u33=0.0273)
+#
+# WARNING: Fallback (dummy) Debye temperature values were used for 6 atoms!
+#
+# NOTICE: crystal structure was verified with spglib to be self-consistent.
+#
+@CELL
+  cubic 10.257
+@SPACEGROUP
+  199
+@ATOMPOSITIONS
+  Al .2482 .2482 .2482
+  Al .2482 .7518 .2518
+  Al .2518 .2482 .7518
+  Al .2518 .7518 .7482
+  Al .7482 .2518 .7518
+  Al .7482 .7482 .7482
+  Al .7518 .2518 .2482
+  Al .7518 .7482 .2518
+  Ca 0 1/4 .4667
+  Ca 0 3/4 .0333
+  Ca .0333 0 3/4
+  Ca 1/4 .4667 0
+  Ca 1/4 .5333 1/2
+  Ca .4667 0 1/4
+  Ca 1/2 1/4 .5333
+  Ca 1/2 3/4 .9667
+  Ca .5333 1/2 1/4
+  Ca 3/4 .0333 0
+  Ca 3/4 .9667 1/2
+  Ca .9667 1/2 3/4
+  Na .0847 .0847 .0847
+  Na .0847 .9153 .4153
+  Na .4153 .0847 .9153
+  Na .4153 .9153 .5847
+  Na .5847 .4153 .9153
+  Na .5847 .5847 .5847
+  Na .9153 .4153 .0847
+  Na .9153 .5847 .4153
+  X1 .0386 .4614 .5386
+  X1 .0386 .5386 .9614
+  X1 .4614 .4614 .4614
+  X1 .4614 .5386 .0386
+  X1 .5386 .0386 .4614
+  X1 .5386 .9614 .0386
+  X1 .9614 .0386 .5386
+  X1 .9614 .9614 .9614
+  X2 .1206 .1387 .3062
+  X2 .1206 .8613 .1938
+  X2 .1387 .3062 .1206
+  X2 .1387 .6938 .3794
+  X2 .1938 .1206 .8613
+  X2 .1938 .8794 .6387
+  X2 .3062 .1206 .1387
+  X2 .3062 .8794 .3613
+  X2 .3613 .3062 .8794
+  X2 .3613 .6938 .6206
+  X2 .3794 .1387 .6938
+  X2 .3794 .8613 .8062
+  X2 .6206 .3613 .6938
+  X2 .6206 .6387 .8062
+  X2 .6387 .1938 .8794
+  X2 .6387 .8062 .6206
+  X2 .6938 .3794 .1387
+  X2 .6938 .6206 .3613
+  X2 .8062 .3794 .8613
+  X2 .8062 .6206 .6387
+  X2 .8613 .1938 .1206
+  X2 .8613 .8062 .3794
+  X2 .8794 .3613 .3062
+  X2 .8794 .6387 .1938
+  X3 .136 .3627 .8127
+  X3 .136 .6373 .6873
+  X3 .1373 .1873 .636
+  X3 .1373 .8127 .864
+  X3 .1873 .364 .3627
+  X3 .1873 .636 .1373
+  X3 .3127 .364 .6373
+  X3 .3127 .636 .8627
+  X3 .3627 .1873 .364
+  X3 .3627 .8127 .136
+  X3 .364 .3627 .1873
+  X3 .364 .6373 .3127
+  X3 .636 .1373 .1873
+  X3 .636 .8627 .3127
+  X3 .6373 .3127 .364
+  X3 .6373 .6873 .136
+  X3 .6873 .136 .6373
+  X3 .6873 .864 .8627
+  X3 .8127 .136 .3627
+  X3 .8127 .864 .1373
+  X3 .8627 .3127 .636
+  X3 .8627 .6873 .864
+  X3 .864 .1373 .8127
+  X3 .864 .8627 .6873
+@ATOMDB
+  X1 is F
+  X2 is F
+  X3 is F
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Al
+  fraction 2/21
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Ca
+  fraction 1/7
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element X1
+  fraction 2/21
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element X2
+  fraction 2/7
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element X3
+  fraction 2/7
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Na
+  fraction 2/21
+  type vdosdebye
+  debye_temp 300

mcstas-comps/data/autogen_AlCu2Mn_sg225_cod5910083.ncmat

@@ -0,0 +1,68 @@
+NCMAT v7
+#
+# AlCu2Mn (cubic, SG-225)
+#
+# Atoms per unit cell: 4xAl+8xCu+4xMn
+#
+# Structure converted (with NCrystal.cifutils module) from:
+#
+#   "Page 260 from the second edition of Structure of Crystals by Wyckoff
+#   published by The Chemical Catalog Company, INC, New York in 1931
+#   & http://cimesg1.epfl.ch/CIOLS/crystal2.pl"
+#   Wyckoff, R. W. G. [The second edition of Structure of Crystals, 1931]
+#   CIF creation method: Page 260 from the second edition of Structure of Crystals by Wyckoff
+#   published by The Chemical Catalog Company, INC, New York in 1931
+#   & http://cimesg1.epfl.ch/CIOLS/crystal2.pl
+#   CIF creation date: 2005-28-12
+#   Crystallography Open Database entry 5910083
+#   https://www.crystallography.net/cod/5910083.html
+#
+# IMPORTANT NOTICE: This is a mostly automatic conversion which has not been
+#                   verified!  In particular the @DYNINFO sections might need
+#                   post-editing. Before distributing this file to other people,
+#                   please review this, amend the comments here to document,
+#                   anything done, and remove this notice.
+#
+# WARNING: Fallback (dummy) Debye temperature values were used for 3 atoms!
+#
+# NOTICE: crystal structure was verified with spglib to be self-consistent.
+#
+@CELL
+  cubic 5.95
+@SPACEGROUP
+  225
+@ATOMPOSITIONS
+  Al 0 0 0
+  Al 0 1/2 1/2
+  Al 1/2 0 1/2
+  Al 1/2 1/2 0
+  Cu 1/4 1/4 1/4
+  Cu 1/4 1/4 3/4
+  Cu 1/4 3/4 1/4
+  Cu 1/4 3/4 3/4
+  Cu 3/4 1/4 1/4
+  Cu 3/4 1/4 3/4
+  Cu 3/4 3/4 1/4
+  Cu 3/4 3/4 3/4
+  Mn 0 0 1/2
+  Mn 0 1/2 0
+  Mn 1/2 0 0
+  Mn 1/2 1/2 1/2
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Al
+  fraction 1/4
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Cu
+  fraction 1/2
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Mn
+  fraction 1/4
+  type vdosdebye
+  debye_temp 300

mcstas-comps/data/autogen_Ba2Cu3O7Y_sg47_cod1530713.ncmat

@@ -0,0 +1,67 @@
+NCMAT v7
+#
+# Ba2Cu3O7Y (orthorombic, SG-47)
+#
+# Atoms per unit cell: 2xBa+3xCu+7xO+1xY
+#
+# Structure converted (with NCrystal.cifutils module) from:
+#
+#   "Structural anomalies of Y Ba2 Cu3 O6.9 at the superconducting transition
+#    temperature"
+#   Schaefer, W., et al. [Materials Research Bulletin, 1988]
+#   Crystallography Open Database entry 1530713
+#   https://www.crystallography.net/cod/1530713.html
+#
+# IMPORTANT NOTICE: This is a mostly automatic conversion which has not been
+#                   verified!  In particular the @DYNINFO sections might need
+#                   post-editing. Before distributing this file to other people,
+#                   please review this, amend the comments here to document,
+#                   anything done, and remove this notice.
+#
+# WARNING: Fallback (dummy) Debye temperature values were used for 4 atoms!
+#
+# NOTICE: crystal structure was verified with spglib to be self-consistent.
+#
+@CELL
+  lengths 3.8181 3.8825 11.639
+  angles 90 90 90
+@SPACEGROUP
+  47
+@ATOMPOSITIONS
+  Ba 1/2 1/2 .185
+  Ba 1/2 1/2 .815
+  Cu 0 0 0
+  Cu 0 0 .3547
+  Cu 0 0 .6453
+  O 0 0 .1606
+  O 0 0 .8394
+  O 0 1/2 0
+  O 0 1/2 .3768
+  O 0 1/2 .6232
+  O 1/2 0 .3782
+  O 1/2 0 .6218
+  Y 1/2 1/2 1/2
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Ba
+  fraction 2/13
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Cu
+  fraction 3/13
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element O
+  fraction 7/13
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Y
+  fraction 1/13
+  type vdosdebye
+  debye_temp 300