Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / ferchault/APDFT issues and pull requests
#325 - Bump scipy from 1.5.4 to 1.10.0
Pull Request -
State: open - Opened by dependabot[bot] about 1 year ago
Labels: dependencies
#324 - Fixed an error caused by structlog 20.2.0
Pull Request -
State: closed - Opened by xmiaocat over 2 years ago
- 4 comments
#323 - investigate atomic energies during simple chemical reaction
Issue -
State: open - Opened by michasahre over 3 years ago
Labels: prototyping
#322 - investigate geometry dependence for more complicated electronic structure
Issue -
State: open - Opened by michasahre over 3 years ago
Labels: prototyping
#321 - model core electron density
Issue -
State: open - Opened by michasahre over 3 years ago
Labels: prototyping
#320 - calculate contribution of core density
Issue -
State: open - Opened by michasahre over 3 years ago
Labels: prototyping
#319 - Compare sum of atomic energies to electronic energy for geomtry changes
Issue -
State: open - Opened by michasahre over 3 years ago
Labels: prototyping
#318 - Fits of alchemical potential vs geometry distortion?
Issue -
State: open - Opened by michasahre over 3 years ago
Labels: prototyping
#317 - New folder count-enantio
Pull Request -
State: closed - Opened by SimonLeonKrug over 3 years ago
#316 - move slice ve 38 to alchemy
Issue -
State: open - Opened by michasahre over 3 years ago
Labels: prototyping
#315 - Make graphs for dihedrals butanol
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#314 - Make graphs for angles butanol
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#313 - prepare calculations for amons ve 38
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#312 - get missing cube-file for compound 001847
Issue -
State: open - Opened by michasahre over 3 years ago
Labels: prototyping
#311 - check tar.gz generation for last compounds in qm ve 38
Issue -
State: open - Opened by michasahre over 3 years ago
Labels: prototyping
#310 - What is the initial charge Z_I for UEG?
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#309 - nice contour plots
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#308 - get correct slices for angle-calcs
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#307 - try different optimizer settings
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#306 - resubmit butanol calcs
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#305 - Check last atomic energies 38 ve
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#304 - Get density slices for butanol geometries
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#303 - Prepare dihedral calcs
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#302 - Prepare bond stretch calcs
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#301 - get last atomic energies slice 38
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#300 - move lda data from avl24 to fileserver
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#299 - get atomic energies for amons < 32 ve
Issue -
State: open - Opened by michasahre over 3 years ago
Labels: prototyping
#298 - get cubes for amons < 32 ve
Issue -
State: closed - Opened by michasahre over 3 years ago
- 1 comment
Labels: prototyping
#297 - submit next portion of amons
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#296 - make cube-files
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#295 - Are atomic energies from PBE reasonable?
Issue -
State: closed - Opened by michasahre over 3 years ago
- 1 comment
Labels: prototyping
#294 - make cube-files with half mesh or full mesh?
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#293 - modifiy input file for troublesome lambda values
Issue -
State: closed - Opened by michasahre over 3 years ago
- 1 comment
Labels: prototyping
#292 - check broken files
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#291 - sample geometries
Issue -
State: open - Opened by michasahre over 3 years ago
- 3 comments
Labels: prototyping
#290 - optimize cpmd calcs
Issue -
State: closed - Opened by michasahre over 3 years ago
- 2 comments
Labels: prototyping
#289 - compile CPMD on avl51 and alchemy
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#288 - Calculation Maintenance
Issue -
State: open - Opened by michasahre over 3 years ago
Labels: prototyping
#287 - Test if calculation manager finds converged data
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#286 - Include nuclear repulsion/core contribution to atomic energy
Issue -
State: open - Opened by michasahre over 3 years ago
Labels: prototyping
#285 - Set optimal RR
Issue -
State: open - Opened by michasahre over 3 years ago
Labels: prototyping
#284 - Get clean build of CPMD on scicore
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#283 - Find PP for PBE calculations
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#282 - Analyse results for increasing number of electrons
Issue -
State: open - Opened by michasahre over 3 years ago
Labels: prototyping
#281 - Select subset of QM9 for further calculations
Issue -
State: closed - Opened by michasahre over 3 years ago
- 2 comments
Labels: prototyping
#280 - Radial distribution functions to study influence of heteroatom on atomic energy
Issue -
State: open - Opened by michasahre over 3 years ago
Labels: prototyping
#279 - Atomic energy dependence on geometry
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#278 - Contour plots to visualize effect of heteroatom on atomic energy
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#277 - Find backup solution
Issue -
State: open - Opened by michasahre over 3 years ago
Labels: prototyping
#276 - Calculations of atomic energies for different number of electrons
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#275 - estimate learning without numerical issues
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#274 - Check derivation of equations of motion
Issue -
State: open - Opened by michasahre over 3 years ago
Labels: prototyping
#273 - Configure script for CPMD calculation
Issue -
State: open - Opened by michasahre over 3 years ago
Labels: prototyping
#272 - Calculate fake kinetic energy of electron density
Issue -
State: closed - Opened by michasahre over 3 years ago
- 1 comment
Labels: prototyping
#271 - Is velocity-verlet implementation correct?
Issue -
State: closed - Opened by michasahre over 3 years ago
- 3 comments
Labels: prototyping
#270 - What is a reasonable size for dEdX?
Issue -
State: open - Opened by michasahre over 3 years ago
- 1 comment
Labels: prototyping
#269 - Is the initial system sufficiently equlibrated?
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#268 - Is the precision of the ase, PROFESS output sufficient?
Issue -
State: closed - Opened by michasahre over 3 years ago
- 2 comments
Labels: prototyping
#267 - Are the units for used for the propagation of the density correct?
Issue -
State: closed - Opened by michasahre over 3 years ago
Labels: prototyping
#266 - What is a reasonable mass for the electrons?
Issue -
State: closed - Opened by michasahre over 3 years ago
- 1 comment
Labels: prototyping
#265 - Check CPMD code
Issue -
State: open - Opened by michasahre over 3 years ago
Labels: prototyping
#264 - How much does energy change with number of lambda values?
Issue -
State: closed - Opened by michasahre over 3 years ago
- 1 comment
Labels: prototyping
#263 - Analyse data from batch 2
Issue -
State: closed - Opened by michasahre almost 4 years ago
Labels: prototyping
#262 - Get NVE results
Issue -
State: closed - Opened by michasahre almost 4 years ago
Labels: prototyping
#261 - Try ase_NVE and compare with PROFESS NVE for Si8
Issue -
State: closed - Opened by michasahre almost 4 years ago
- 1 comment
Labels: prototyping
#260 - Find atoms in different molecules but similar environment
Issue -
State: closed - Opened by michasahre almost 4 years ago
Labels: prototyping
#259 - How much does the atomic energy change with box size?
Issue -
State: closed - Opened by michasahre almost 4 years ago
- 3 comments
Labels: prototyping
#258 - Weight representation by closeness to atom
Issue -
State: closed - Opened by michasahre almost 4 years ago
- 1 comment
Labels: prototyping
#256 - Do one long NVE-MD run as reference
Issue -
State: closed - Opened by michasahre almost 4 years ago
Labels: prototyping
#252 - Analyse alchemical energy for vacR
Issue -
State: closed - Opened by michasahre almost 4 years ago
Labels: prototyping
#250 - Check results for 20 molekeln with vacRef
Issue -
State: closed - Opened by michasahre almost 4 years ago
- 2 comments
Labels: prototyping
#246 - Support for periodic PAW
Issue -
State: open - Opened by ferchault almost 4 years ago
- 2 comments
Labels: prototyping
#245 - Cheap ANM
Issue -
State: open - Opened by ferchault almost 4 years ago
Labels: prototyping
#240 - Read PROFESS ion and velocity files for arbitrary systems
Issue -
State: closed - Opened by michasahre about 4 years ago
- 3 comments
Labels: prototyping
#239 - BOMD in Profess for Si8
Issue -
State: closed - Opened by michasahre about 4 years ago
- 12 comments
Labels: prototyping
#236 - Read and write density for arbitrary number of grid points
Issue -
State: closed - Opened by michasahre about 4 years ago
- 1 comment
Labels: prototyping
#233 - In density_calculators def calculate_dEdX move density file instead of copying
Issue -
State: closed - Opened by michasahre about 4 years ago
Labels: prototyping
#223 - Calculate distance between nuclei and radial grid points according to MIC
Issue -
State: closed - Opened by michasahre about 4 years ago
Labels: prototyping
#221 - Calculate alchemical potentials on radial grid
Issue -
State: closed - Opened by michasahre about 4 years ago
Labels: prototyping
#220 - Transform density from rectangular to radial grid
Issue -
State: closed - Opened by michasahre about 4 years ago
Labels: prototyping
#215 - Find number of pyscf-apdft calculations that fit in 2 hours queue
Issue -
State: closed - Opened by michasahre about 4 years ago
Labels: prototyping
#212 - vacR: Alchemical potentials for slice of qm9-ve38
Issue -
State: closed - Opened by michasahre about 4 years ago
Labels: prototyping
#207 - Reduce error due to finite grid size
Issue -
State: closed - Opened by michasahre about 4 years ago
Labels: prototyping
#200 - different resevoir: how to integrate over e_homo
Issue -
State: closed - Opened by michasahre about 4 years ago
Labels: prototyping
#199 - different resevoir: different integration schemes
Issue -
State: closed - Opened by michasahre about 4 years ago
Labels: prototyping
#198 - different resevoir: What is the value of the homo at lambda = 0
Issue -
State: closed - Opened by michasahre about 4 years ago
- 1 comment
Labels: prototyping
#197 - different resevoir: influence of basis set size
Issue -
State: closed - Opened by michasahre about 4 years ago
- 1 comment
Labels: prototyping
#196 - Understand shape of learning curves as function of sigma
Issue -
State: closed - Opened by michasahre about 4 years ago
Labels: prototyping
#195 - Fix understand/fix noise in learning curves (numerical issues) in FCHL
Issue -
State: closed - Opened by michasahre about 4 years ago
Labels: prototyping
#194 - Compare $\int dE/d\lambda$ vs $E(\lambda=1)$ for UEG as reference
Issue -
State: closed - Opened by michasahre about 4 years ago
Labels: prototyping
#193 - Recalculate learning curves for molecular atomisation energy
Issue -
State: closed - Opened by michasahre about 4 years ago
Labels: prototyping
#192 - Calculate alchemical potential directly and not from cubic splines fit
Issue -
State: closed - Opened by michasahre about 4 years ago
- 1 comment
Labels: prototyping
#190 - Scan sigma around optimum sigma for FCHL
Issue -
State: closed - Opened by michasahre about 4 years ago
Labels: prototyping
#187 - Atomic energies by growing nuclei and electrons together
Issue -
State: closed - Opened by michasahre over 4 years ago
- 1 comment
Labels: prototyping
#184 - Investigate impact of selected parameters on atomic energies
Issue -
State: open - Opened by michasahre over 4 years ago
Labels: prototyping
#147 - Pseudocode CPMD algorithm
Issue -
State: closed - Opened by michasahre almost 5 years ago
Labels: prototyping
#144 - Rescale pseudopotential in VASP
Issue -
State: closed - Opened by michasahre almost 5 years ago
Labels: prototyping
#106 - Wrong density at box borders
Issue -
State: closed - Opened by michasahre about 5 years ago
- 4 comments
Labels: prototyping
#102 - Errors in machine learning model
Issue -
State: closed - Opened by michasahre about 5 years ago
- 2 comments
Labels: prototyping
#91 - only calculate atomisation energies if all cube-files exist
Issue -
State: closed - Opened by michasahre about 5 years ago
Labels: bug, prototyping