UQUANTCHEM

J. Heyrovsky Institute Prague

Mayelana nalolu hlelo lokusebenza

Umlobi wekhodi: Petros Souvatzis

Ikhasi eliyisiqalo: Ikhasi eliyikhaya lephrojekthi liqukethe imithombo, ama-binaries (iWindows, Mac OS X), amabhukwana kanye nezinye izinto eziningi eziwusizo. Iphrojekthi le iseGitHub futhi.
http://www.uquantchem.com/uquantchem.html https://github.com/petrossou/uquantchem

Umthombo: Ikhodi yomthombo iyatholakala ekhasini eliyikhaya lephrojekthi naseGitHub.
http://www.uquantchem.com/uquantchem.html https://github.com/petrossou/uquantchem

Reference: Souvatzis, P., Computer Physics Communications 185 (1) (2014) 415-421.

Ukusetshenziswa Nokusetshenziswa:
I-UQUANTCHEM inikeza amathuba okuhlangana okubandakanyekayo ukusuka ku-abo ngokusebenzisa i-DFT, ithiyori yokuphambukela kufinyelela kumandla wamandla wamandla. Zombili izinqubo ze-single point kanye ne-geometry optimization process ziyatholakala.

Isiqalo esisheshayo: hlola izincwadi ezifakiwe

Isimo sohlelo:
Iphakheji yamanje iqukethe i-UQUANTCHEM binaries of version V.35 eyenzelwe amapulatifomu athile wehadiwe le-Android futhi aguqulwa ukuze isebenze kumadivayisi ajwayelekile, amasheya. Uhlelo lokusebenza lidinga imvume yokufinyelela kwisitoreji sefayela. Isebenza ngokungaxhunyiwe ku-inthanethi ngokuphelele futhi ayiqukethe izikhangiso.

Ilayisense:
Lokhu kusakazwa kukhishwa mahhala kwa-Mobile Chemistry Portal nase-Google Play Store ngemvume enomusa ka-Petros Souvatzis.
Ngemininingwane eminingi ngamalayisense esoftware esetshenzisiwe, sicela ubheke ifayela le-README elihlanganisiwe namafayela welayisense ahambisanayo ngaphakathi kwephakeji.

Xhumana:
Ukuhlanganiswa kwekhodi yomthombo ye-Android / Windows kanye nokuthuthukiswa kohlelo lokusebenza lwe-Android / Windows kwenziwa ngu-Alan Liška ([e-mail]) noVeronika Růžičková ([e-mail]), J . Heyrovský Institute of Physical Chemistry of the CAS, vvi, Dolejškova 3/2155, 182 23 Praha 8, Czech Republic.
Iwebhusayithi: http://www.jh-inst.cas.cz/ ~liska/MobileChemistry.htm