Ecosyste.ms: Issues

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GitHub / dftbplus/dftbplus issues and pull requests

#1297 - Hi,

Issue - State: closed - Opened by RameshwarKumawat over 1 year ago

#1296 - Change force printing keyword

Pull Request - State: open - Opened by bhourahine over 1 year ago - 1 comment
Labels: bug, UX

#1295 - Hides routines only unit testing should call

Pull Request - State: open - Opened by bhourahine over 1 year ago - 1 comment

#1294 - Fix further leak in neighbour list memory handling

Pull Request - State: open - Opened by aradi over 1 year ago - 3 comments

#1293 - Automatic and manual alignment options for dp_bands

Pull Request - State: open - Opened by vanderhe over 1 year ago - 2 comments
Labels: enhancement

#1292 - Add missing type name to closure

Pull Request - State: closed - Opened by bhourahine over 1 year ago

#1291 - Update script path for sh headers

Pull Request - State: open - Opened by bhourahine over 1 year ago - 5 comments

#1290 - Shell script copyright dates

Pull Request - State: closed - Opened by bhourahine over 1 year ago - 1 comment

#1289 - Real dm gpu

Pull Request - State: open - Opened by bhourahine over 1 year ago - 1 comment
Labels: enhancement

#1288 - Correct keyword in setupgeom section

Pull Request - State: closed - Opened by bhourahine over 1 year ago - 1 comment
Labels: bug, Documentation

#1287 - Revise quantities printed in md.out

Pull Request - State: closed - Opened by vanderhe over 1 year ago - 5 comments

#1286 - Test for memory accumulation in longer MD

Pull Request - State: open - Opened by bhourahine over 1 year ago - 2 comments
Labels: debugging

#1285 - Fix some error messages for Stratmann solver

Pull Request - State: closed - Opened by bhourahine over 1 year ago - 1 comment

#1284 - Fixed window locks called unitialised

Pull Request - State: closed - Opened by bhourahine over 1 year ago - 9 comments
Labels: bug

#1283 - Puts the self-neighbour inside the window lock

Pull Request - State: closed - Opened by bhourahine over 1 year ago - 1 comment
Labels: question

#1282 - Use common header code

Pull Request - State: closed - Opened by bhourahine over 1 year ago - 1 comment
Labels: UX

#1281 - Fix for incorrect pointers

Pull Request - State: closed - Opened by bhourahine over 1 year ago
Labels: bug

#1280 - Ordering agnostic SK-parsing

Pull Request - State: closed - Opened by vanderhe over 1 year ago - 1 comment

#1279 - Parameters Solvation Manual / Recipes

Issue - State: open - Opened by pultar over 1 year ago

#1278 - The test dftb+_dispersion/specieslist_dftd4 doesn't finish in 90 miutes

Issue - State: open - Opened by yurivict over 1 year ago - 2 comments

#1276 - Tests not passing when compiled

Issue - State: open - Opened by emwjacobson over 1 year ago

#1275 - Move file wfn printout above convergence terminator

Pull Request - State: open - Opened by bhourahine over 1 year ago - 3 comments
Labels: bug, enhancement, UX

#1274 - Td mpi

Pull Request - State: open - Opened by thomas-niehaus over 1 year ago

#1273 - Warning for property calculations if SCC fails

Issue - State: open - Opened by bhourahine over 1 year ago

#1272 - Saving forces and stress in each MD step to use the results for MLFF training

Issue - State: closed - Opened by m-a-saleh over 1 year ago - 2 comments

#1271 - All tests fail with the TODO message

Issue - State: closed - Opened by yurivict over 1 year ago - 7 comments

#1269 - Sequence dependent parsing of hybrid SK extra-tag

Issue - State: closed - Opened by vanderhe over 1 year ago
Labels: bug

#1268 - Segmentation fault when compiling with intel

Issue - State: open - Opened by Pibemanden over 1 year ago - 2 comments

#1267 - Revise installation of Python components

Pull Request - State: open - Opened by vanderhe over 1 year ago - 10 comments

#1266 - Memory leak when iterating in DFTB+

Issue - State: closed - Opened by Pibemanden over 1 year ago - 4 comments

#1265 - Fix source file permission

Pull Request - State: closed - Opened by bhourahine over 1 year ago - 3 comments

#1264 - Instalation of Python bindings failed

Issue - State: open - Opened by ProkopHapala over 1 year ago - 1 comment

#1263 - CMake cannot find Magma despite pkg-config can

Issue - State: open - Opened by ProkopHapala over 1 year ago

#1262 - Remove functionality duplicates and clean up

Pull Request - State: closed - Opened by vanderhe over 1 year ago - 2 comments

#1261 - Fix manual links in README

Pull Request - State: closed - Opened by vanderhe over 1 year ago - 1 comment
Labels: Documentation

#1260 - Fix plotxy tool

Pull Request - State: open - Opened by jubich over 1 year ago - 1 comment

#1259 - build manual.pdf in CI

Pull Request - State: open - Opened by MFTabriz over 1 year ago - 3 comments

#1258 - fix manual pdf link in README.rst

Issue - State: closed - Opened by MFTabriz over 1 year ago

#1257 - ChIMES repulsives for non-periodic systems

Pull Request - State: open - Opened by vanderhe over 1 year ago - 3 comments
Labels: enhancement

#1255 - Fixes and generalises header print

Pull Request - State: closed - Opened by bhourahine over 1 year ago - 2 comments
Labels: enhancement, UX

#1254 - Pauli model in transport

Pull Request - State: open - Opened by bhourahine over 1 year ago - 1 comment
Labels: enhancement

#1253 - Real-valued DM on GPU using MAGMA-BLAS

Pull Request - State: open - Opened by robagl9695 over 1 year ago - 1 comment

#1251 - Python binding fails: ERROR STOP

Issue - State: open - Opened by yurivict over 1 year ago

#1250 - Real-valued Density Matrix Construction with GPU MAGMA

Pull Request - State: closed - Opened by robagl9695 over 1 year ago
Labels: enhancement

#1248 - Failed to execute latest dftb+ installed using mamba

Issue - State: open - Opened by tinidoooooooog over 1 year ago - 6 comments

#1247 - Remove redundant use from a unit test

Pull Request - State: closed - Opened by bhourahine over 1 year ago - 1 comment

#1246 - Start of Coulomb setup for xTB pt charges

Pull Request - State: open - Opened by bhourahine over 1 year ago - 1 comment
Labels: enhancement, work in progress, Hamiltonian: xTB

#1245 - Blocks external point charges with xTB

Pull Request - State: closed - Opened by bhourahine over 1 year ago - 1 comment
Labels: bug, Hamiltonian: xTB

#1244 - Fix typo in generic.cmake

Pull Request - State: closed - Opened by aradi over 1 year ago - 1 comment

#1242 - CMAKE_Fortran_RELWITHDEBINFO

Issue - State: closed - Opened by zerothi over 1 year ago - 1 comment

#1241 - Remove (probably) incorrect comment

Pull Request - State: closed - Opened by bhourahine over 1 year ago - 1 comment

#1240 - Simplify counting buffered Chol. decompositions

Pull Request - State: open - Opened by bhourahine over 1 year ago - 1 comment
Labels: enhancement

#1239 - Ci optimizer

Pull Request - State: open - Opened by thomas-niehaus over 1 year ago - 1 comment

#1238 - Hellmann-Feynman test for xTB dipole

Pull Request - State: closed - Opened by bhourahine over 1 year ago - 1 comment
Labels: enhancement, Hamiltonian: xTB

#1237 - Remove unused module import

Pull Request - State: closed - Opened by bhourahine almost 2 years ago - 1 comment

#1236 - Improve and correct NACV manual info

Pull Request - State: closed - Opened by bhourahine almost 2 years ago - 1 comment
Labels: Documentation

#1235 - NACV compatibility tests happening earlier

Pull Request - State: closed - Opened by bhourahine almost 2 years ago - 1 comment
Labels: UX

#1234 - Implement a generalized input and structure for constrained DFTB

Pull Request - State: open - Opened by aradi almost 2 years ago - 2 comments

#1233 - Restrict file access type setting to binary I/O

Pull Request - State: closed - Opened by aradi almost 2 years ago

#1232 - Suggestions for NACV changes

Pull Request - State: closed - Opened by bhourahine almost 2 years ago - 1 comment

#1231 - Fix integer factorial bug

Pull Request - State: closed - Opened by bhourahine almost 2 years ago - 1 comment
Labels: bug

#1230 - Trap for the lack of xTB potential plotting

Pull Request - State: closed - Opened by bhourahine almost 2 years ago - 1 comment

#1229 - Nacv fixed numerics ii

Pull Request - State: closed - Opened by thomas-niehaus almost 2 years ago - 6 comments

#1228 - Nacv fixed numerics ii

Pull Request - State: closed - Opened by aradi almost 2 years ago

#1227 - DFTB+ as a MDI engine?

Issue - State: closed - Opened by nesquik91 almost 2 years ago - 1 comment

#1226 - Reset functionality for new optimizers

Pull Request - State: closed - Opened by vanderhe almost 2 years ago - 2 comments
Labels: enhancement

#1225 - Density Matrix Construction with GPU MAGMA

Pull Request - State: closed - Opened by robagl9695 almost 2 years ago - 5 comments

#1224 - Fix some over-long continued lines

Pull Request - State: closed - Opened by bhourahine almost 2 years ago - 1 comment

#1223 - General periodic hybrid-DFTB formalism

Pull Request - State: open - Opened by vanderhe almost 2 years ago - 23 comments
Labels: enhancement

#1222 - Steepest descent optimizer for new interface

Pull Request - State: closed - Opened by vanderhe almost 2 years ago - 2 comments
Labels: enhancement

#1221 - Check possible range-separated input against actual SK-files

Pull Request - State: closed - Opened by vanderhe almost 2 years ago - 2 comments
Labels: enhancement

#1220 - Minor change to fix line length

Pull Request - State: closed - Opened by bhourahine almost 2 years ago - 1 comment

#1219 - API update of q0

Pull Request - State: closed - Opened by bhourahine almost 2 years ago - 6 comments

#1218 - Added cmake options lists to install instructions

Pull Request - State: closed - Opened by bhourahine almost 2 years ago - 1 comment

#1217 - Added API functions for ASI API implemenation. Including import and e…

Pull Request - State: open - Opened by PavelStishenko almost 2 years ago - 7 comments

#1216 - Remove unsupported function in dftbplus.h file

Pull Request - State: closed - Opened by jubich almost 2 years ago - 3 comments

#1215 - Temporary: Turn some of the T-formatting into functions

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

#1214 - Fixed commensurate k-test for helical

Pull Request - State: open - Opened by bhourahine almost 2 years ago - 1 comment

#1213 - Nacv fixed numerics ii

Pull Request - State: closed - Opened by thomas-niehaus almost 2 years ago - 1 comment

#1212 - Missing left side array dimensioning in k-pts

Pull Request - State: closed - Opened by bhourahine almost 2 years ago - 1 comment

#1211 - Update parser.F90

Pull Request - State: closed - Opened by pecchia almost 2 years ago - 1 comment

#1210 - Python integration

Pull Request - State: open - Opened by aradi almost 2 years ago - 1 comment

#1209 - Minor comment typo in fypp file

Pull Request - State: closed - Opened by bhourahine almost 2 years ago - 1 comment

#1208 - Add support for complex numbers in HSD

Pull Request - State: closed - Opened by aradi almost 2 years ago - 1 comment

#1207 - Fix indentation errors and convert comments to uppercase

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

#1206 - Minor typo in routine comment

Pull Request - State: closed - Opened by bhourahine almost 2 years ago - 1 comment

#1205 - Examples for DFTB+U calculations

Issue - State: open - Opened by henhans almost 2 years ago - 1 comment

#1204 - Spin-Orbit coupling with Spin Polarization

Issue - State: open - Opened by anshugaur almost 2 years ago - 4 comments

#1203 - Fix backward compatibility of argparse

Pull Request - State: closed - Opened by jubich almost 2 years ago - 4 comments

#1202 - Refactor and extend cubemanip

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

#1201 - Geometry Optimization SIGSEGV segmentation fault

Issue - State: open - Opened by m-a-saleh almost 2 years ago - 2 comments

#1200 - Electronic Constraints

Pull Request - State: closed - Opened by vanderhe almost 2 years ago - 16 comments
Labels: enhancement

#1199 - Handling for perturbation SC failures

Pull Request - State: closed - Opened by bhourahine almost 2 years ago - 4 comments