Kwinqaku elilandelayo siza kujonga i-IRASPA. Yi le umhleli weemolekyuli zasimahla kunye nombukeli ye-Gnu / Linux, MacOS kunye neWindows ekhutshwa phantsi kwelayisensi ye-MIT. Uncedisa isinyithi, ii-oxides zensimbi, iiceramics, i-biomaterials, i-zeolites, udongwe, izakhiwo ze-metallo-organic kunye nokunye. Inezinto ezingaphezulu kwama-8000 ezakhiweyo kwiziko ledatha le-CoRE Metal-Organic Frameworks. Ukuba usebenza kwikhemistri okanye kwezinye iindawo ezijongana neemolekyuli, le nkqubo inokukunceda. Kule migca ilandelayo siza kubona ukuba singasifaka njani isibukeli seemolekyuli zeRASPA ku-Ubuntu ngeSnap.
Yiphakheji yokubonisa, enobuchule bokuhlela, ejolise kwinto yesayensi. Ngapha koko, ngale nkqubo siza kukwazi ukuphatha izakhiwo ezinkulu (amakhulu amawaka eeathom), kubandakanya nokuvalelwa kwendalo esingqongileyo, kunye namazinga aphezulu esakhelo. Le software Thatha ithuba lobuchwephesha bokubonisa ngokusebenza kakuhle.
NgeIRASPA sinokwenza kwaye sihlele izakhiwo, imifanekiso kunye neemovie. Kuza kunye nokuvalelwa okukufutshane, ukuguqulela okuphezulu, uluhlu lweentengiso, isichaso sokubhaliweyo, ukuphindaphindeka kweseli, kunye neeseli eziphezulu. Ixhasa iisilinda, amabala kunye neeprowujensi ezininzi kunye nemisebenzi yolingano. Iifomathi zokuxhasa ezixhaswayo zezi; CIF, mmCIF, PDB, XYZ kunye neVASP POSCAR / CONTCAR / XDATCAR. Iifomathi zemveliso ezixhaswayo zezi; I-CIF-, 8/16 bit, RGB / CMYK, ilahleko ye-TIFF yemifanekiso kunye ne-mp4 (h264) yeevidiyo.
Le nkqubo ibikhona yenziwe nguDavid Dubbeldam (IYunivesithi yaseAmsterdam, eNetherlands), USofia Calero (IYunivesithi yasePablo de Olavide, eSeville, eSpain) kunye noTii Vlugt (IYunivesithi yaseDelft yeTekhnoloji, eNetherlands). Baye babala kwigalelo leRandall Q. Snurr (IYunivesithi yaseNyakatho-ntshona, e-Evanston, e-USAkunye noChung G. Yongchul (Isikolo seKhemikhali kunye nobunjineli beBiomolecular, eBusan, eMzantsi Korea). Isicelo sibhaliwe kwi Swift 4.
Iimpawu ngokubanzi ze-IRASPA
Ezinye zezinto eziphambili ze-IRASPA zezi:
- Ngokusebenzisa iCloud, I-RASPA inokufikelela kwiziko ledatha le-CoRE Metal-Organic Frameworks equlathe izakhiwo ezingama-4764 kunye nezakhiwo ezingama-2932 eziphuculweyo zihlawuliswa i-atomic.
- Zonke izakhiwo zinokuhluzwa (ngexesha lokwenyani) usebenzisa iiparameter ezichazwe ngumsebenzisi.
- La iwindow ephambili yeyonxibelelwano oluphambili ukujonga, ukuhlela nokulawula onke amalungu eeprojekthi. Isebenzisa ujongano lweenkcukacha eziphambili, apho utshintsho kwisilawuli sokujonga esiphambili (umbono weprojekthi) utshintsho kwezinye izimvo.
- Yenza kwaye uhlele izakhiwo.
- Singadala imifanekiso ekumgangatho ophezulu.
- Ukuvalelwa kwendalo esingqongileyo kunye Uluhlu olunamandla oluphezulu lonikezelo.
- Siya kuba nakho ukwenza ikholaji yezakhiwo.
- Inkqubo iya kusivumela Isicatshulwa esibhaliweyo.
- Ukuphindaphinda kweseli kunye neeseli eziphezulu.
- Imisebenzi yolingano njengeqela lesithuba kunye ukufunyanwa kweseli yokuqala.
- Ukubalwa kwe-GPU kweqhekeza elingenanto kunye neendawo ezingaphezulu kwimizuzwana embalwa.
Ezi zezinye zeempawu ze-IRASPA. Banga Nxibelelana nazo zonke ngokweenkcukacha Iprojekthi yewebhu wiki.
Faka iRASPA kwi-Ubuntu
Ukufaka iRASPA umbukeli weemolekyuli ngokusebenzisa i-Snap kwinkqubo yethu yoBuntu, kufuneka sibe nenkxaso kule teknoloji ifakelweyo. Ukuba awunabo obu buchwephesha kwinkqubo yakho, unako landela isifundo esifundiswe kwi i-snapcraft ukuqhubeka nokufakwa.
Nje ukuba sikwazi ukufaka usetyenziso olukhawulezileyo kwinkqubo, sinako faka iRASPA Isibonisi seMolekyuli / uMhleli ngomphathi wepakethe ye-snap. Ukwenza njalo, kuya kufuneka sivule i-terminal kuphela (Ctrl + Alt + T) kwaye senze lo mthetho ulandelayo:
sudo snap install iraspa
Ukuba nangaliphi na ixesha ufuna hlaziya inkqubo, inokwenziwa ngokusebenza kwisiphelo sendlela:
sudo snap refresh iraspa
Singayiqala le nkqubo kwiZicelo / kwiBhodi / kwimenyu yokuSebenza okanye nasiphi na isixhobo sokuqalisa esifakwe kwikhompyuter yethu. Nathi sinako ukwenjenjalo qala iRAASPA Isibonisi seMolekyuli / uMhleli ku-Ubuntu usebenzisa lo myalelo kwisiphelo sendlela (Ctrl + Alt + T):
iraspa
Khupha ngaphandle
ukuba khipha iRASPA umbukeli weemolekyuli nge snapKuya kufuneka sivule i-terminal kuphela (Ctrl + Alt + T) kwaye emva koko senze lo myalelo ulandelayo:
sudo snap remove iraspa
Abasebenzisi baya kuba nakho fumana ulwazi ngakumbi ngale nkqubo iwebhusayithi yeprojekthi.