Yuri Victorovich
654d6ceba9
New port: science/simbody: Multibody dynamics library for (bio)mechanical systems simulation
2018-11-15 06:40:50 +00:00
Ruslan Makhmatkhanov
15c1b86206
Survival analysis in Python, including Kaplan Meier, Nelson Aalen and regression
...
WWW: https://github.com/CamDavidsonPilon/lifelines/
2018-11-13 18:35:02 +00:00
Yuri Victorovich
cdb078bae2
New port: science/sparta: Gas simulator: SPARTA DSMC software package
2018-11-12 03:02:28 +00:00
Yuri Victorovich
613a370184
New port: science/esys-particle: Particle-based numerical modelling software
2018-11-05 05:16:35 +00:00
Thierry Thomas
270f5b1133
bft, ecs, fvm, mei and ncs have been merged to code_saturne.
2018-11-04 17:18:38 +00:00
Yuri Victorovich
5ee8f2a662
New port: science/liggghts: Discrete element method particle simulation software
2018-11-04 08:24:16 +00:00
Yuri Victorovich
2d3197b992
New port: science/latte: Quantum chemistry: Density functional tight binding molecular dynamics
2018-10-31 23:05:37 +00:00
Yuri Victorovich
2d553375fc
New port: science/gpaw-setups: Setups (data files) for py-gpaw, the DFT quantum chemistry software
2018-10-30 04:36:22 +00:00
Yuri Victorovich
aa05902c83
New port: science/coordgenlibs: Schrodinger-developed 2D coordinate generation
2018-10-25 07:36:58 +00:00
Yuri Victorovich
540b0cdd6e
New port: science/maeparser: Parser for Schrodinger Maestro files
2018-10-25 07:24:36 +00:00
Yuri Victorovich
e976037042
New port: science/molsketch: 2D molecule editor
2018-10-24 05:36:11 +00:00
Yuri Victorovich
738c292296
New port: science/erkale: Quantum chemistry program to solve the electronic structure of atoms
2018-10-21 17:56:11 +00:00
Yuri Victorovich
856681c279
New port: science/py-avogadrolibs: Python bindings for Avogadro2 chemistry libraries
2018-10-21 17:52:35 +00:00
Yuri Victorovich
e3538c860f
New port: science/mmtf: C++ implementation of the MMTF API, decoder and encoder
2018-10-18 21:21:17 +00:00
Yuri Victorovich
f9ab9adec4
New port: science/avogadro2: Chemical editor and visualization application
2018-10-17 01:04:41 +00:00
Yuri Victorovich
11d87d2b7f
New port: science/avogadrolibs: Avogadro2 libraries for chemical editor and visualization applications
2018-10-17 01:02:16 +00:00
Yuri Victorovich
32dcfcd07d
New port: science/libmsym: Molecular point group symmetry library
2018-10-16 22:58:17 +00:00
Yuri Victorovich
70e1ff5833
New port: science/wxmacmolplt: Graphical user interface principally for the GAMESS program
2018-10-14 23:15:09 +00:00
Yuri Victorovich
cd28aeb47b
Re-add port: science/gamess-us: General Atomic and Molecular Electronic Structure System (US)
...
It used to be in science/gamess and was removed in 2014.
2018-10-14 03:18:45 +00:00
Yuri Victorovich
a673566123
New port: science/simint: Obara-Saika (OS) method of calculating electron repulsion integrals
2018-10-08 07:52:50 +00:00
Yuri Victorovich
5c8ec9d29f
New port: science/molgif: Tool to create GIF animations of molecules
2018-10-07 21:54:19 +00:00
Yuri Victorovich
377565226d
biology/tinker: Update 7.1.3 -> 8.4.4; Move to science/
...
Port changes:
* Take maintainership
* Implement the 'benchmarks' target, and stop installing benchmarks
* Add USES=gmake
* Update license
* Change MASTER_SITES and WWW to https
* Silence some commands
2018-10-07 00:19:22 +00:00
Yuri Victorovich
738b0ab803
New port: science/bagel: Brilliantly Advanced General Electronic-structure Library
2018-09-25 18:11:34 +00:00
Yuri Victorovich
86a598a701
New port: science/elk: All-electron full-potential linearised augmented-planewave code
2018-09-23 08:43:32 +00:00
Yuri Victorovich
73f08980a8
New port: science/py-PyFR: Framework for solving advection-diffusion type problems
2018-09-21 07:11:11 +00:00
Yuri Victorovich
30937302da
New port: science/py-chempy: Package useful useful for solving problems in chemistry
2018-09-19 21:33:18 +00:00
Yuri Victorovich
152ffe3379
New port: science/luscus: Molecular editor and viewer
2018-09-14 07:44:45 +00:00
Yuri Victorovich
0f65d54cc4
New port: science/py-phono3py: Software to calculate phonon-phonon interaction and related properties
2018-09-14 05:37:12 +00:00
Yuri Victorovich
b2d6eb9888
New port: science/py-phonopy: Package for phonon calculations at harmonic and quasi-harmonic levels
2018-09-14 05:01:18 +00:00
Yuri Victorovich
7914b6d861
New port: science/py-molmod: Collection of molecular modelling tools for python
2018-09-14 03:10:59 +00:00
Yuri Victorovich
e8b751e04d
New port: science/dftbplus: Package for performing fast atomistic simulations
2018-09-12 22:25:20 +00:00
Yuri Victorovich
7fac7fafe7
New port: science/openmx: Nanoscale material simulations using density functional theories (DFT)
2018-09-12 03:00:46 +00:00
Yuri Victorovich
fb69f61156
New port: science/msms: Program to efficiently compute molecular surfaces
2018-09-10 05:53:46 +00:00
Yuri Victorovich
24551899fe
New port: science/lm: Software for sampling trajectories of the reaction-diffusion equations
2018-09-09 20:57:26 +00:00
Yuri Victorovich
6baa641f2f
New port: science/namd: Computer software for molecular dynamics simulation
2018-09-08 23:28:21 +00:00
Yuri Victorovich
dde7024024
New port: science/lammps: Classical molecular dynamics code with a focus on materials modeling
2018-09-06 06:31:27 +00:00
Yuri Victorovich
78dd05eb3b
New port: science/mdynamix: General purpose molecular dynamics code
2018-09-06 05:14:01 +00:00
Yuri Victorovich
e11a6df6cf
New port: science/cp2k: Quantum chemistry and solid state physics software package
2018-09-04 21:28:27 +00:00
Yuri Victorovich
b34d0ab7f7
New port: science/atom: Program for DFT calculations in atoms
2018-09-04 15:05:19 +00:00
Yuri Victorovich
ab342e2c5d
New port: science/libgridxc: Library to compute the exchange and correlation energy and potentials
2018-09-04 15:03:13 +00:00
Yuri Victorovich
8a2ebb0a3b
Remove science/mpqc-mpich: Enable MPI option in science/mpqc by default
...
* MPICH option in science/mpqc is renamed to MPI, because MPI exists in many other
ports and there's MPI_DESC predefined for it.
* MPI option in science/mpqc is made default.
2018-09-04 06:07:39 +00:00
Yuri Victorovich
0e2e493ea3
New port: science/siesta: Program to perform efficient electronic structure calculations
2018-09-03 17:51:32 +00:00
Yuri Victorovich
cf616d766d
New port: science/wannier90: Maximally-localized Wannier functions (MLWFs) and Wannier90
2018-09-03 04:09:00 +00:00
Yuri Victorovich
707db3a7fd
New port: science/fleur: FLAPW code for atomic computations in quantum chemistry and physics
2018-09-02 21:10:29 +00:00
Yuri Victorovich
35274f4e6f
New port: science/dalton: Powerful molecular electronic structure program for quantum chemistry
2018-09-02 07:49:02 +00:00
Yuri Victorovich
859a120826
New port: science/teem: Libraries for representing, processing and visualizing scientific data
2018-09-02 06:43:29 +00:00
Yuri Victorovich
70dd01bab5
New port: science/py-gpaw: DFT and beyond within the projector-augmented wave method in chemistry
2018-09-01 18:31:54 +00:00
Yuri Victorovich
6eb7a59ccd
New port: science/py-ase: Atomic simulation environment
2018-09-01 18:17:53 +00:00
Yuri Victorovich
154f11c544
New port: science/jdftx: Software for joint density functional theory in chemistry
2018-09-01 06:30:47 +00:00
Yuri Victorovich
86c36e9f71
New port: science/qbox: First-principles molecular dynamics code
2018-08-31 06:45:27 +00:00
