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

GitHub / ferchault/APDFT issues and pull requests