diff --git a/VERSION b/VERSION index 75956b0a..fd6417bd 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -1.2.318 +1.2.319 diff --git a/tests/006_write/ref/009_write_qein.cro b/tests/006_write/ref/009_write_qein.cro index 5ec2e7dc..74e7764c 100644 --- a/tests/006_write/ref/009_write_qein.cro +++ b/tests/006_write/ref/009_write_qein.cro @@ -3,9 +3,9 @@ * COMPARE: compare structures Crystal 1 : 009_write_qein.scf.in Crystal 2 : -# Using cross-correlated Gaussian powder diffraction patterns (GPWDF). +# Using cross-correlated Gaussian powder diffraction patterns (PWDF). # Please cite: -# A. Otero-de-la-Roza, J. Appl. Cryst. 57 (2024) 1401-1414 (10.1107/S1600576724007489) +# A. Otero-de-la-Roza, J. Appl. Cryst. 57 (2024) 1401-1414 # Two structures are exactly equal if DIFF = 0. ... calculating pattern 1 of 2. ... finished calculating patterns diff --git a/tests/007_xtaltools/ref/017_compare_crystals.cro b/tests/007_xtaltools/ref/017_compare_crystals.cro index 8a47f92b..d7dd8e97 100644 --- a/tests/007_xtaltools/ref/017_compare_crystals.cro +++ b/tests/007_xtaltools/ref/017_compare_crystals.cro @@ -14,9 +14,9 @@ Crystal 1 : Crystal 2 : 017_compare_crystals_gen.scf.in Crystal 3 : 017_compare_crystals_gen.cif -# Using cross-correlated Gaussian powder diffraction patterns (GPWDF). +# Using cross-correlated Gaussian powder diffraction patterns (PWDF). # Please cite: -# A. Otero-de-la-Roza, J. Appl. Cryst. 57 (2024) 1401-1414 (10.1107/S1600576724007489) +# A. Otero-de-la-Roza, J. Appl. Cryst. 57 (2024) 1401-1414 # Two structures are exactly equal if DIFF = 0. ... calculating pattern 1 of 3. ... finished calculating patterns diff --git a/tests/007_xtaltools/ref/018_compare_crystals_opts.cro b/tests/007_xtaltools/ref/018_compare_crystals_opts.cro index 83d9c790..87f9bbea 100644 --- a/tests/007_xtaltools/ref/018_compare_crystals_opts.cro +++ b/tests/007_xtaltools/ref/018_compare_crystals_opts.cro @@ -11,9 +11,9 @@ * COMPARE: compare structures Crystal 1 : Crystal 2 : 018_compare_crystals_opts_gen.scf.in -# Using cross-correlated Gaussian powder diffraction patterns (GPWDF). +# Using cross-correlated Gaussian powder diffraction patterns (PWDF). # Please cite: -# A. Otero-de-la-Roza, J. Appl. Cryst. 57 (2024) 1401-1414 (10.1107/S1600576724007489) +# A. Otero-de-la-Roza, J. Appl. Cryst. 57 (2024) 1401-1414 # Two structures are exactly equal if DIFF = 0. ... calculating pattern 1 of 2. ... finished calculating patterns @@ -24,20 +24,22 @@ * COMPARE: compare structures Crystal 1 : Crystal 2 : 018_compare_crystals_opts_gen.scf.in -# Using cross-correlated Gaussian powder diffraction patterns (GPWDF). +# Using cross-correlated Gaussian powder diffraction patterns (PWDF). # Please cite: -# A. Otero-de-la-Roza, J. Appl. Cryst. 57 (2024) 1401-1414 (10.1107/S1600576724007489) +# A. Otero-de-la-Roza, J. Appl. Cryst. 57 (2024) 1401-1414 # Two structures are exactly equal if DIFF = 0. ... calculating pattern 1 of 2. ... finished calculating patterns ... comparing pattern 1 of 2. ... finished comparing patterns -+ DIFF = 4.662937E-15 ++ DIFF = 0.000000E+00 * COMPARE: compare structures Crystal 1 : Crystal 2 : 018_compare_crystals_opts_gen.scf.in # Using cross-correlated radial distribution functions (RDF). +# Please cite: +# de Gelder et al., J. Comput. Chem., 22 (2001) 273 # Two structures are exactly equal if DIFF = 0. ... calculating pattern 1 of 2. ... finished calculating patterns @@ -50,8 +52,7 @@ Crystal 2 : 018_compare_crystals_opts_gen.scf.in # Using average minimum distances (AMD) in bohr. # Please cite: -# Widdowson et al., Match. Commun. Math. Comput. Chem., 87 (2022) 529 -# (doi:10.46793/match.87-3.529W) +# Widdowson et al., Match. Commun. Math. Comput. Chem., 87 (2022) 529 (doi:10.46793/match.87-3.529W) # Two structures are exactly equal if DIFF = 0. + DIFF = 1.847411E-13