Merge branch 'main' of github.com:FrederikLizakJohansen/DebyeCalculat…

…orGPU into main

.github/workflows/draft-pdf.yml

@@ -23,7 +23,7 @@ jobs:
           # paper.md
           path: paper/paper.pdf
       ### Cannot autosave PDF probably because it is a private rep. ###
-      #- name: save pdf to repo
-      #  uses: stefanzweifel/git-auto-commit-action@v4
-      #  with:
-      #    commit_message: Saved new PDF of paper
+      - name: save pdf to repo
+        uses: stefanzweifel/git-auto-commit-action@v4
+        with:
+          commit_message: Saved new PDF of paper

data/ICSD_CollCode1504.cif

@@ -0,0 +1,88 @@
+
+#(C) 2023 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
+data_1504-ICSD
+_database_code_ICSD 1504
+_audit_creation_date 1980-01-01
+_audit_update_record 2006-04-01
+_chemical_name_common 'Vanadium(IV) oxide - Al-doped'
+_chemical_formula_structural 'V O2'
+_chemical_formula_sum 'O2 V1'
+_chemical_name_structure_type Rutile#TiO2
+_exptl_crystal_density_diffrn 4.65
+_diffrn_ambient_temperature 373.
+_citation_title
+'Structural aspects of the metal-insulator transitions in V0.985 Al0.015 O2'
+loop_
+_citation_id
+_citation_journal_full
+_citation_year
+_citation_journal_volume
+_citation_page_first
+_citation_page_last
+_citation_journal_id_ASTM
+primary 'Journal of Solid State Chemistry' 1977 22 423 438 JSSCBI
+loop_
+_citation_author_citation_id
+_citation_author_name
+primary 'Ghedira, M.'
+primary 'Vincent, H.'
+primary 'Marezio, M.'
+primary 'Launay, J.C.'
+_cell_length_a 4.5546(1)
+_cell_length_b 4.5546(1)
+_cell_length_c 2.8528(1)
+_cell_angle_alpha 90.
+_cell_angle_beta 90.
+_cell_angle_gamma 90.
+_cell_volume 59.18
+_cell_formula_units_Z 2
+_space_group_name_H-M_alt 'P 42/m n m'
+_space_group_IT_number 136
+loop_
+_space_group_symop_id
+_space_group_symop_operation_xyz
+1 '-y+1/2, x+1/2, -z+1/2'
+2 'y+1/2, -x+1/2, -z+1/2'
+3 'y, x, -z'
+4 '-y, -x, -z'
+5 'y+1/2, -x+1/2, z+1/2'
+6 '-y+1/2, x+1/2, z+1/2'
+7 '-y, -x, z'
+8 'y, x, z'
+9 'x+1/2, -y+1/2, -z+1/2'
+10 '-x+1/2, y+1/2, -z+1/2'
+11 'x, y, -z'
+12 '-x, -y, -z'
+13 '-x+1/2, y+1/2, z+1/2'
+14 'x+1/2, -y+1/2, z+1/2'
+15 '-x, -y, z'
+16 'x, y, z'
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+V4+ 4
+O2- -2
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_B_iso_or_equiv
+_atom_site_occupancy
+V1 V4+ 2 a 0 0 0 . 1.
+O1 O2- 4 f 0.3001(4) 0.3001(4) 0 . 1.
+loop_
+_atom_site_aniso_label
+_atom_site_aniso_type_symbol
+_atom_site_aniso_U_11
+_atom_site_aniso_U_22
+_atom_site_aniso_U_33
+_atom_site_aniso_U_12
+_atom_site_aniso_U_13
+_atom_site_aniso_U_23
+V1 V4+ 0.0093(4) 0.0093(4) 0.0066(2) 0.0011(3) 0 0
+O1 O2- 0.0087(6) 0.0087(6) 0.0057(4) -.0027(5) 0 0
+#End of TTdata_1504-ICSD

paper/paper.bib

@@ -118,6 +118,17 @@ @article{Waasmaier:sh0059
 abstract = {New analytical X-ray scattering-factor representations valid for the full range of sin {$\Theta$}/{$\lambda$} from 0.0 to 6.0{\AA}${\sp {$-$}1}$ have been developed from fits of a linear combination of five Gaussians to the values of the scattering factors tabulated in {\it International Tables for Crystallography} (1992) [Vol. C. Dordrecht: Kluwer Academic Publishers]. The resulting functions for both neutral atoms and ions are compared with the existing parametrizations, which are applicable for 0.0{--}2.0{\AA}${\sp {$-$}1}$ and 2.0{--}6.0{\AA}${\sp {$-$}1}$, respectively. The quality of the new parametrization involving 11 parameters per atom (ion) compares well with the previous work or is even superior. Examples are discussed, some errors in {\it International Tables for Crystallography}, Vol. C are indicated and a warning is given that most of the previously published four Gaussian expansions for ions are inadequate for calculations involving sin {$\Theta$}/{$\lambda$} {$\ge$} 2.0{\AA}${\sp {$-$}1}$.},
 }
 
+@article{GHEDIRA1977423,
+title = {Structural aspects of the metal-insulator transitions in V~0.985~Al~0.015O2~},
+journal = {J. Solid State Chem.},
+volume = {22},
+number = {4},
+pages = {423-438},
+year = {1977},
+issn = {0022-4596},
+doi = {https://doi.org/10.1016/0022-4596(77)90020-2},
+url = {https://www.sciencedirect.com/science/article/pii/0022459677900202},
+author = {M. Ghedira and H. Vincent and M. Marezio and J.C. Launay}}
 
 @misc{NVIDIA, url={https://resources.nvidia.com/en-us-grace-cpu/grace-hopper-superchip}, journal={NVIDIA}, author={NVIDIA}, year={2023}} 
 

paper/paper.md

@@ -103,6 +103,6 @@ This work is part of a project that has received funding from the European Resea
 
 # Supporting Information
 
-![Comparison of the calculated I(Q), SAXS, F(Q) and G(r) of DebyeCalculator and DiffPy-CMI[@juhas2015complex] on a synthetic crystallographic information file describing a CoO~2~ antifluorite crystal structure.[@CIF] Note that the scattering pattern simulated with DiffPy-CMI is hidden underneath the scattering pattern simulated with DebyeCalculator.\label{fig:figure_S1}](../figures/figure_S1.png)
+![Comparison of the calculated I(Q), SAXS, F(Q) and G(r) of DebyeCalculator and DiffPy-CMI[@juhas2015complex] on a discrete spherical cutout with 6 Å in radius from a V~0.985~Al~0.015O2~ crystal.[@GHEDIRA1977423].\label{fig:figure_S1}](../figures/figure_S1.png)
 
 # References