numat/RASPA2 issues and pull requests

#57 - Predicting adsorption behavior using GCMC Simulation

Issue - State: open - Opened by Ishan0511 about 4 years ago - 1 comment

#56 - how to write a cif file readable by RASPA

Issue - State: open - Opened by assoua over 4 years ago

#55 - How to get a accurate Forcefield of a flexible MOFs?

Issue - State: open - Opened by Yang-LZ over 4 years ago

#54 - How to set the chemical potential in RASPA2?

Issue - State: closed - Opened by Leonenor over 4 years ago

#53 - how to calculate isosteric adsorption heat with RASPA?

Issue - State: open - Opened by assoua over 4 years ago

#52 - iRASPA forum: for RASPA community

Issue - State: open - Opened by Zhaoli2042 almost 5 years ago

#51 - how to run example given in git?

Issue - State: open - Opened by dzy-tju almost 5 years ago

#50 - how to import Materials to RASPA2

Issue - State: open - Opened by assoua almost 5 years ago - 4 comments

#49 - how to import the materials to RASPA2

Issue - State: closed - Opened by assoua almost 5 years ago

#48 - CO.def

Issue - State: open - Opened by reshujose91 almost 5 years ago - 1 comment

#47 - RASPA2 Compilation with MPI

Issue - State: open - Opened by kumarvirendra almost 5 years ago - 5 comments

#46 - how to check fftw3, blas, lapack installed with raspa2

Issue - State: open - Opened by friendly0115 almost 5 years ago - 8 comments

#45 - how run RASPA2

Issue - State: open - Opened by assoua almost 5 years ago - 2 comments

#44 - FEYNMAN HIBBS LENNARD JONES

Issue - State: closed - Opened by shaochenzhang about 5 years ago - 1 comment

#43 - RASPA2 & IPython Notebook

Issue - State: open - Opened by almolsim over 5 years ago - 4 comments

#42 - Net Charge not zero

Issue - State: open - Opened by quantumcoyote over 5 years ago

#41 - Results verification

Issue - State: open - Opened by mplebanski over 5 years ago

#40 - Position x.y.z

Issue - State: open - Opened by arsgk over 5 years ago

#39 - Could RASPA 2.0 utilizes GPU?

Issue - State: open - Opened by ppropess over 5 years ago

#38 - GCMC problem: Extraordinarily high N2 capacity in ZIF8

Issue - State: open - Opened by kich2018 over 5 years ago

#37 - Cif Symmetry problem

Issue - State: closed - Opened by MaciejStrzempek about 6 years ago

#36 - Question: Enrgy bias support

Issue - State: open - Opened by AlleksD about 6 years ago

#35 - TraPPE forcefield file for water

Issue - State: open - Opened by AlleksD about 6 years ago - 2 comments

#34 - How to convet cif file to cif file with P1symmetry

Issue - State: open - Opened by reshujose91 over 6 years ago - 6 comments

#33 - Markdown of your readme is slightly broken

Issue - State: open - Opened by marioa over 6 years ago

#32 - Update toluene.def

Pull Request - State: closed - Opened by remseven over 6 years ago - 3 comments

#31 - Upddate o-xylene.def

Pull Request - State: closed - Opened by remseven over 6 years ago

#30 - Fixed bug in GCMC heat of adsorption calculation

Pull Request - State: closed - Opened by EfremBraun about 7 years ago

#29 - WARNING: THERE ARE ATOM-PAIRS WITH NO VDW INTERACTION

Issue - State: open - Opened by Biswa72 about 7 years ago - 1 comment

#28 - RASPA and electric fields

Issue - State: closed - Opened by pufopc about 7 years ago - 2 comments

#27 - The energy conservation problem of C5

Issue - State: closed - Opened by headhuanglan over 7 years ago - 1 comment

#26 - MakeGrid issue of N2

Issue - State: closed - Opened by headhuanglan over 7 years ago - 3 comments

#25 - MIL-100 and MIL-101 cif with symmetry

Issue - State: open - Opened by lorenzo91 over 7 years ago - 4 comments

#24 - No file in Output directory

Issue - State: open - Opened by cqbaoyi over 7 years ago - 5 comments

#23 - Problem running some of the examples on mac

Issue - State: open - Opened by mholmboe over 7 years ago - 2 comments

#22 - Installation on Windows

Issue - State: open - Opened by Fyrthir almost 8 years ago - 5 comments

#21 - Does not print any output beyond certain volume fraction of the adsorbate

Issue - State: open - Opened by joyjitkundu032 almost 8 years ago - 1 comment

#20 - Seg fault that depends on number of atoms in .cif

Issue - State: open - Opened by CorySimon over 8 years ago - 1 comment

#19 - Mac vs. Linux `join` behavior

Issue - State: closed - Opened by patrickfuller over 8 years ago - 3 comments
Labels: bug

#18 - Simulation is Overriding my Requested Molecule Count

Issue - State: closed - Opened by JasonMick over 8 years ago - 3 comments

#17 - Python Library Not Found?

Issue - State: closed - Opened by JasonMick over 8 years ago - 5 comments

#16 - Added warning for inappropriate number of unit cells

Pull Request - State: closed - Opened by ycolon over 9 years ago

#15 - Update decane.def

Pull Request - State: closed - Opened by vargaslo over 9 years ago

#14 - Update output.c

Pull Request - State: closed - Opened by vargaslo over 9 years ago

#13 - Update cbmc.c

Pull Request - State: closed - Opened by vargaslo almost 10 years ago - 2 comments

#12 - Reduce Pointer Nesting

Issue - State: open - Opened by patrickfuller almost 10 years ago
Labels: enhancement

#11 - Don't cast `malloc` / `calloc`

Issue - State: open - Opened by patrickfuller almost 10 years ago
Labels: enhancement

#10 - High-Throughput Screening Reliability

Issue - State: open - Opened by patrickfuller almost 10 years ago - 3 comments
Labels: bug

#9 - Overarching Architecture

Issue - State: open - Opened by patrickfuller almost 10 years ago
Labels: question

#8 - Streaming functionality cross-platform

Issue - State: open - Opened by patrickfuller almost 10 years ago - 1 comment
Labels: enhancement

#7 - Parser Issues

Issue - State: open - Opened by patrickfuller almost 10 years ago
Labels: enhancement

#6 - Segfaults on improper input

Issue - State: open - Opened by patrickfuller almost 10 years ago
Labels: bug

#5 - Testing

Issue - State: open - Opened by patrickfuller almost 10 years ago
Labels: enhancement

#4 - Generalize I/O formats

Issue - State: open - Opened by patrickfuller almost 10 years ago - 1 comment
Labels: enhancement

#3 - Purity

Issue - State: open - Opened by patrickfuller almost 10 years ago
Labels: enhancement

#2 - The TODO file

Issue - State: open - Opened by patrickfuller almost 10 years ago
Labels: enhancement

#1 - Add in updates from `numat/RASPA`

Issue - State: closed - Opened by patrickfuller almost 11 years ago - 1 comment

GitHub / numat/RASPA2 issues and pull requests