{"id":"https://openalex.org/W2964095146","doi":"https://doi.org/10.1107/s1600576719008471","title":"High-performance Python for crystallographic computing","display_name":"High-performance Python for crystallographic computing","publication_year":2019,"publication_date":"2019-07-24","ids":{"openalex":"https://openalex.org/W2964095146","doi":"https://doi.org/10.1107/s1600576719008471","mag":"2964095146"},"language":"en","primary_location":{"id":"doi:10.1107/s1600576719008471","doi":"https://doi.org/10.1107/s1600576719008471","is_oa":true,"landing_page_url":"https://doi.org/10.1107/s1600576719008471","pdf_url":"https://journals.iucr.org/j/issues/2019/04/00/gj5229/gj5229.pdf","source":{"id":"https://openalex.org/S79162954","display_name":"Journal of Applied Crystallography","issn_l":"0021-8898","issn":["0021-8898","1600-5767"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Applied Crystallography","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://journals.iucr.org/j/issues/2019/04/00/gj5229/gj5229.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5033624272","display_name":"Alexandre Boulle","orcid":"https://orcid.org/0000-0003-1042-6403","observed_orcids":["https://orcid.org/0000-0003-1042-6403"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4210142900","display_name":"Centre Europ\u00e9en de la C\u00e9ramique","ror":"https://ror.org/04k4pxr75","country_code":"FR","type":"facility","lineage":["https://openalex.org/I4210142900","https://openalex.org/I65806277"]},{"id":"https://openalex.org/I4210153401","display_name":"Institut de Recherche sur les C\u00e9ramiques","ror":"https://ror.org/044qpwz88","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4210128300","https://openalex.org/I4210153401","https://openalex.org/I65806277"]},{"id":"https://openalex.org/I65806277","display_name":"Universit\u00e9 de Limoges","ror":"https://ror.org/02cp04407","country_code":"FR","type":"education","lineage":["https://openalex.org/I65806277"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"A. Boulle","raw_affiliation_strings":["Institut de Recherche sur les C\u00e9ramiques, CNRS UMR, 7315, Centre Europ\u00e9en de la C\u00e9ramique, 12 rue Atlantis, 87068 Limoges Cedex, France","IRCER-AXE3 - IRCER - Axe 3 : organisation structurale multi\u00e9chelle des mat\u00e9riaux (Centre europ\u00e9en de la C\u00e9ramique - 12 rue Atlantis\r\n87068 LIMOGES CEDEX 3 - France)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut de Recherche sur les C\u00e9ramiques, CNRS UMR, 7315, Centre Europ\u00e9en de la C\u00e9ramique, 12 rue Atlantis, 87068 Limoges Cedex, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210142900","https://openalex.org/I4210153401","https://openalex.org/I65806277"]},{"raw_affiliation_string":"IRCER-AXE3 - IRCER - Axe 3 : organisation structurale multi\u00e9chelle des mat\u00e9riaux (Centre europ\u00e9en de la C\u00e9ramique - 12 rue Atlantis\r\n87068 LIMOGES CEDEX 3 - France)","institution_ids":["https://openalex.org/I4210142900","https://openalex.org/I4210153401","https://openalex.org/I65806277"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5018104240","display_name":"J\u00e9r\u00f4me Kieffer","orcid":"https://orcid.org/0000-0002-0730-6577","observed_orcids":["https://orcid.org/0000-0002-0730-6577"]},"institutions":[{"id":"https://openalex.org/I2801997478","display_name":"European Synchrotron Radiation Facility","ror":"https://ror.org/02550n020","country_code":"FR","type":"facility","lineage":["https://openalex.org/I2801997478"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"J. Kieffer","raw_affiliation_strings":["European Synchrotron Radiation Facility, 71 Avenue des Martyrs, 38000 Grenoble, France","ESRF - European Synchrotron Radiation Facility (6 rue Jules Horowitz BP220 38043 GRENOBLE CEDEX - France)"],"raw_orcid":"https://orcid.org/0000-0002-0730-6577","affiliations":[{"raw_affiliation_string":"European Synchrotron Radiation Facility, 71 Avenue des Martyrs, 38000 Grenoble, France","institution_ids":["https://openalex.org/I2801997478"]},{"raw_affiliation_string":"ESRF - European Synchrotron Radiation Facility (6 rue Jules Horowitz BP220 38043 GRENOBLE CEDEX - France)","institution_ids":["https://openalex.org/I2801997478"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":3400,"currency":"USD","value_usd":3400},"apc_paid":null,"fwci":1.2356,"has_fulltext":true,"cited_by_count":13,"citation_normalized_percentile":{"value":0.82509766,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":87,"max":97},"biblio":{"volume":"52","issue":"4","first_page":"882","last_page":"897"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13650","display_name":"Computational Physics and Python Applications","score":0.9970999956130981,"subfield":{"id":"https://openalex.org/subfields/1712","display_name":"Software"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T13650","display_name":"Computational Physics and Python Applications","score":0.9970999956130981,"subfield":{"id":"https://openalex.org/subfields/1712","display_name":"Software"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10054","display_name":"Parallel Computing and Optimization Techniques","score":0.002199999988079071,"subfield":{"id":"https://openalex.org/subfields/1708","display_name":"Hardware and Architecture"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11162","display_name":"Enzyme Structure and Function","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/1315","display_name":"Structural Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/python","display_name":"Python","score":0.6359999775886536},{"id":"https://openalex.org/keywords/performance-optimization","display_name":"performance optimization","score":0.5659999847412109},{"id":"https://openalex.org/keywords/numpy","display_name":"NumPy","score":0.6790000200271606},{"id":"https://openalex.org/keywords/scipy","display_name":"SciPy","score":0.9980000257492065},{"id":"https://openalex.org/keywords/numba","display_name":"Numba","score":0.8320000171661377},{"id":"https://openalex.org/keywords/cython","display_name":"Cython","score":0.9200000166893005},{"id":"https://openalex.org/keywords/vector-programming","display_name":"vector programming","score":0.8090000152587891},{"id":"https://openalex.org/keywords/multicore-computing","display_name":"multi-core computing","score":0.5139999985694885},{"id":"https://openalex.org/keywords/scientific-computing","display_name":"scientific computing","score":0.4449999928474426}],"concepts":[{"id":"https://openalex.org/C519991488","wikidata":"https://www.wikidata.org/wiki/Q28865","display_name":"Python (programming language)","level":2,"score":0.9419721364974976},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7781890630722046},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.6401091814041138},{"id":"https://openalex.org/C169590947","wikidata":"https://www.wikidata.org/wiki/Q47506","display_name":"Compiler","level":2,"score":0.6003684401512146},{"id":"https://openalex.org/C26713055","wikidata":"https://www.wikidata.org/wiki/Q245962","display_name":"Implementation","level":2,"score":0.49282315373420715},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.43944051861763},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.32559072971343994}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1107/s1600576719008471","doi":"https://doi.org/10.1107/s1600576719008471","is_oa":true,"landing_page_url":"https://doi.org/10.1107/s1600576719008471","pdf_url":"https://journals.iucr.org/j/issues/2019/04/00/gj5229/gj5229.pdf","source":{"id":"https://openalex.org/S79162954","display_name":"Journal of Applied Crystallography","issn_l":"0021-8898","issn":["0021-8898","1600-5767"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Applied Crystallography","raw_type":"journal-article"},{"id":"pmh:oai:HAL:hal-02194025v1","doi":null,"is_oa":false,"landing_page_url":"https://hal.archives-ouvertes.fr/hal-02194025","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4405252976","host_organization_name":"Centre pour la Communication Scientifique Directe","host_organization_lineage":["https://openalex.org/I4405252976"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ISSN: 0021-8898","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:HAL:hal-02194025v2","doi":null,"is_oa":true,"landing_page_url":"https://hal.science/hal-02194025","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4405252976","host_organization_name":"Centre pour la Communication Scientifique Directe","host_organization_lineage":["https://openalex.org/I4405252976"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Applied Crystallography, 2019, 52, pp.882-897. ⟨10.1107/S1600576719008471⟩","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.1107/s1600576719008471","doi":"https://doi.org/10.1107/s1600576719008471","is_oa":true,"landing_page_url":"https://doi.org/10.1107/s1600576719008471","pdf_url":"https://journals.iucr.org/j/issues/2019/04/00/gj5229/gj5229.pdf","source":{"id":"https://openalex.org/S79162954","display_name":"Journal of Applied Crystallography","issn_l":"0021-8898","issn":["0021-8898","1600-5767"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Applied Crystallography","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2964095146.pdf","grobid_xml":"https://content.openalex.org/works/W2964095146.grobid-xml"},"referenced_works_count":29,"referenced_works":["https://openalex.org/W2005790419","https://openalex.org/W2028056984","https://openalex.org/W2036295204","https://openalex.org/W2054957195","https://openalex.org/W2061171222","https://openalex.org/W2064018809","https://openalex.org/W2067897635","https://openalex.org/W2083551778","https://openalex.org/W2091318140","https://openalex.org/W2104266030","https://openalex.org/W2110114082","https://openalex.org/W2116389515","https://openalex.org/W2118077786","https://openalex.org/W2139585874","https://openalex.org/W2146099733","https://openalex.org/W2146292423","https://openalex.org/W2162643076","https://openalex.org/W2169004268","https://openalex.org/W2180229411","https://openalex.org/W2187561349","https://openalex.org/W2245493112","https://openalex.org/W2334844316","https://openalex.org/W2586420795","https://openalex.org/W2601081289","https://openalex.org/W2614008127","https://openalex.org/W2790842698","https://openalex.org/W2793311671","https://openalex.org/W4243225216","https://openalex.org/W6941169623"],"related_works":["https://openalex.org/W2186036201","https://openalex.org/W4239669953","https://openalex.org/W4249740558","https://openalex.org/W7017136914","https://openalex.org/W4376482975","https://openalex.org/W4401946630","https://openalex.org/W2614890097","https://openalex.org/W203654917","https://openalex.org/W4401946725","https://openalex.org/W4401947014"],"abstract_inverted_index":{"The":[0],"Python":[1,42,78,125,205,234,250],"programming":[2,105],"language,":[3],"combined":[4],"with":[5,39,57,118,133,160],"the":[6,12,19,37,58,73,76,136,143,168,197,200,249],"numerical":[7],"computing":[8,14,25],"library":[9,15],"NumPy":[10,80,223],"and":[11,47,95,129,187,194,211,218,232],"scientific":[13,24,97],"SciPy,":[16],"has":[17],"become":[18],"de":[20],"facto":[21],"standard":[22],"for":[23,135,244],"in":[26],"a":[27,41,61,90,174],"variety":[28],"of":[29,60,64,75,92,139,196,199],"fields.":[30],"This":[31,114],"popularity":[32],"is":[33,107,116,147],"mainly":[34],"due":[35],"to":[36,70,110,123,156,166,215,247,254],"ease":[38],"which":[40],"program":[43],"can":[44,152,238],"be":[45,153,239],"written":[46],"executed":[48],"(easy":[49],"syntax,":[50],"dynamical":[51],"typing,":[52],"no":[53],"compilation":[54],"etc.),":[55],"coupled":[56],"existence":[59],"large":[62],"number":[63],"specialized":[65],"third-party":[66],"libraries":[67],"that":[68,121,163,237],"aim":[69,122],"lift":[71],"all":[72],"limitations":[74],"raw":[77],"language.":[79],"introduces":[81],"vector":[82,104],"programming,":[83],"improving":[84],"execution":[85],"speeds,":[86],"whereas":[87],"SciPy":[88],"brings":[89],"wealth":[91],"highly":[93],"optimized":[94],"reliable":[96],"functions.":[98],"There":[99],"are":[100,164,202,213,219,227],"cases,":[101],"however,":[102],"where":[103],"alone":[106],"not":[108],"sufficient":[109],"reach":[111],"optimal":[112],"performance.":[113],"issue":[115],"addressed":[117],"dedicated":[119],"compilers":[120,206],"translate":[124],"code":[126,132],"into":[127],"native":[128],"statically":[130],"typed":[131],"support":[134],"multi-core":[137],"architectures":[138],"modern":[140],"processors.":[141],"In":[142],"present":[144],"article":[145],"it":[146],"shown":[148],"how":[149],"these":[150],"approaches":[151],"efficiently":[154],"used":[155,214,240],"tackle":[157],"different":[158],"problems,":[159],"increasing":[161],"complexity,":[162],"relevant":[165],"crystallography:":[167],"2D":[169,176],"Laue":[170],"function,":[171],"scattering":[172,178],"from":[173,179,185],"strained":[175],"crystal,":[177],"3D":[180],"nanocrystals":[181],"and,":[182],"finally,":[183],"diffraction":[184],"films":[186],"multilayers.":[188],"For":[189],"each":[190],"case,":[191],"detailed":[192],"implementations":[193],"explanations":[195],"functioning":[198],"algorithms":[201],"provided.":[203],"Different":[204],"(namely":[207],"NumExpr,":[208],"Numba,":[209],"Pythran":[210],"Cython)":[212],"improve":[216],"performance":[217],"benchmarked":[220],"against":[221],"state-of-the-art":[222],"implementations.":[224],"All":[225],"examples":[226],"also":[228],"provided":[229],"as":[230,241],"commented":[231],"didactic":[233],"(Jupyter)":[235],"notebooks":[236],"starting":[242],"points":[243],"crystallographers":[245],"curious":[246],"enter":[248],"ecosystem":[251],"or":[252],"wishing":[253],"accelerate":[255],"their":[256],"existing":[257],"codes.":[258]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2019-07-30T00:00:00"}