{"added":null,"apiVersion":1,"behindSince":null,"buildDepends":[],"categories":["wip","biology","python"],"comment":"Quantum chemistry in Python","compare":null,"dependentCount":null,"description":"PyQuante is an open-source suite of programs for developing quantum\nchemistry methods. The program is written in the Python programming\nlanguage, and has many 'rate-determining' modules also written in C\nfor speed. The resulting code is not nearly as fast as Jaguar,\nGaussian, or GAMESS, but the resulting code is much easier to\nunderstand and modify. The goal of this software is not necessarily to\nprovide a working quantum chemistry program (although it will\nhopefully do that), but rather to provide a well-engineered set of\ntools so that scientists can construct their own quantum chemistry\nprograms without going through the tedium of having to write every\nlow-level routine","flavors":[],"html":"https://daemonports.org/netbsd/wip/py-pyquante/","kind":"port","lastUpdate":null,"license":["modified-bsd"],"maintainer":"jihbed.research@gmail.com","name":"PyQuante","newest":false,"newestVersion":null,"noVulnData":false,"origin":"wip/py-pyquante","otherSystems":[],"packages":null,"pkgName":"PyQuante-1.6.3","related":null,"repository":"pkgsrc-wip","requiredBy":[],"requiredByCount":0,"runDepends":["math/py-numpy"],"status":null,"system":"netbsd","systemLabel":"NetBSD","version":"1.6.3","versions":null,"vulnerabilities":null,"www":"https://pyquante.sourceforge.net/"}