dftd4/dftd4 issues and pull requests

#246 - Trouble building using AOCC compilers on AMD EPYC processors (NERSC Perlmutter)

Issue - State: closed - Opened by samueldyoung29ctr about 1 month ago - 4 comments
Labels: bug, build

#245 - Energy is changing depending on number of OMP_THREADS

Issue - State: open - Opened by zakmachachi about 1 month ago - 4 comments
Labels: bug, Python

#243 - D4 dispersion with B97D functional

Issue - State: closed - Opened by dumalenovshan about 2 months ago - 1 comment

#242 - Fix Ac parameters

Pull Request - State: closed - Opened by marvinfriede 3 months ago - 1 comment

#241 - ld is unable to find library during linking process

Issue - State: closed - Opened by saintdav 4 months ago

#240 - Applying vdW Dispersion Correction in DFPT Calculations with DFT-D4.

Issue - State: closed - Opened by hongyi-zhao 4 months ago - 1 comment

#239 - About the directory `libdftd4.a.p`.

Issue - State: closed - Opened by hongyi-zhao 4 months ago - 1 comment

#238 - About the `Skipped` testing examples.

Issue - State: closed - Opened by hongyi-zhao 4 months ago - 1 comment

#237 - Inquiry on Fortran Compiler Version Matching Requirements for Building Vasp with dftd4 Support.

Issue - State: closed - Opened by hongyi-zhao 4 months ago - 1 comment

#236 - Duplicate `-qopenmp` flag in dftd4.pc file.

Issue - State: open - Opened by hongyi-zhao 5 months ago - 4 comments

#235 - Changes from older version of dftd4

Issue - State: closed - Opened by okanders 5 months ago - 1 comment

#234 - Add libxc functional names

Pull Request - State: closed - Opened by marvinfriede 6 months ago - 2 comments

#233 - Correction to Am and Cm electronegativities

Pull Request - State: closed - Opened by lukaswittmann 6 months ago - 1 comment

#232 - Fix sorting functional names

Pull Request - State: closed - Opened by marvinfriede 6 months ago - 2 comments
Labels: bug

#231 - Release version 3.7.0

Pull Request - State: open - Opened by awvwgk 6 months ago - 4 comments

#230 - Update interface for gradient for PySCF 2.4

Pull Request - State: closed - Opened by awvwgk 6 months ago - 1 comment

#229 - Actinide Update

Pull Request - State: closed - Opened by marvinfriede 6 months ago - 2 comments
Labels: bug

#228 - Update mamba provider

Pull Request - State: closed - Opened by marvinfriede 7 months ago - 1 comment

#227 - Actinides

Pull Request - State: closed - Opened by marvinfriede 7 months ago - 1 comment
Labels: enhancement

#226 - Add config for RTD

Pull Request - State: closed - Opened by awvwgk 7 months ago - 1 comment

#225 - r2SCAN double-hybrid and wr2SCAN range-separated hybrid parameters.

Pull Request - State: closed - Opened by lukaswittmann 7 months ago - 1 comment
Labels: parameters

#224 - Spurious forces for PdAg system

Issue - State: open - Opened by WeckmanTimo 8 months ago - 3 comments

#223 - Non-zero D4 interaction energy in dissociation limit

Issue - State: open - Opened by hongzhouye 8 months ago - 7 comments
Labels: bug

#222 - Do vasp implementations of DFT-D3 and D4 contain the ATM three-body term?

Issue - State: closed - Opened by jjhjm17 8 months ago - 2 comments
Labels: documentation

#221 - Add r2SCAN-3c and wB97X-3c parameters

Issue - State: closed - Opened by TyBalduf 8 months ago - 3 comments
Labels: enhancement, parameters

#220 - Add D4 parameters for RSHs

Pull Request - State: closed - Opened by marvinfriede 8 months ago - 1 comment

#219 - Command line option for functional listing

Pull Request - State: closed - Opened by marvinfriede 8 months ago - 1 comment

#218 - Segfault when above ~700 atoms using ASE

Issue - State: open - Opened by tgmaxson 9 months ago - 5 comments
Labels: bug

#217 - Segfault when structure is large

Issue - State: closed - Opened by iloncaric 10 months ago - 4 comments

#216 - Failed to link targets when building VASP+DFTD4

Issue - State: closed - Opened by russell-samuel 10 months ago - 5 comments

#215 - Failed to build VASP 6.2.1 with DFT-D4 3.6.0 using ifort 2023.1.0

Issue - State: closed - Opened by russell-samuel 10 months ago - 2 comments

#214 - The 3.6.0 release isn't on PYPI

Issue - State: closed - Opened by yurivict 11 months ago - 4 comments

#213 - Bump version to 3.6.0

Pull Request - State: closed - Opened by awvwgk 11 months ago - 1 comment

#212 - Build fails: meson-python: error: The dftd4 package is split between purelib and platlib: 'purelib/dftd4/init.py' and 'platlib/dftd4/_libdftd4.cpython-39.so', a "pure: false" argument may be missing in meson.build. It is recommended to set it in "import('python').find_installation()"

Issue - State: closed - Opened by yurivict 11 months ago - 1 comment

#211 - Error in OMP parallelized parts

Issue - State: closed - Opened by pitsteinbach 11 months ago - 2 comments

#210 - Make Python installation pure: false by default

Pull Request - State: closed - Opened by awvwgk 12 months ago - 1 comment

#209 - vasp6.4.1+dftd4 compiled error

Issue - State: closed - Opened by yy270 about 1 year ago - 1 comment

#207 - Bug in poscar parser with single character/number in lines

Issue - State: open - Opened by TyBalduf about 1 year ago - 1 comment

#205 - DLL IMPORT/EXPORT is not supported on this platform

Issue - State: open - Opened by siamak-attarian about 1 year ago - 2 comments

#204 - Support for superheavy elements, up to Z=120 ?

Issue - State: open - Opened by miroi about 1 year ago - 8 comments

#203 - Building with meson gives 'lapack' not found error

Issue - State: open - Opened by ahmedusm about 1 year ago
Labels: build

#202 - Replace merge statements for optional parameters

Pull Request - State: closed - Opened by marvinfriede about 1 year ago - 1 comment

#201 - Optional argument used before checking present

Issue - State: closed - Opened by byornski about 1 year ago - 1 comment

#200 - Add command line option for functional listing

Pull Request - State: closed - Opened by marvinfriede about 1 year ago - 3 comments

#199 - Feature Request: show available functionals in command line

Issue - State: closed - Opened by e-kwsm about 1 year ago

#198 - Minor fixes

Pull Request - State: closed - Opened by e-kwsm about 1 year ago

#198 - Minor fixes

Pull Request - State: closed - Opened by e-kwsm about 1 year ago

#197 - Differences between 2.4 and 3.5

Issue - State: closed - Opened by martin-schlipf about 1 year ago - 6 comments

#196 - Delay creation of API object to avoid memory leak

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

#196 - Delay creation of API object to avoid memory leak

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

#195 - Small memory leak for load_rational_damping_api

Issue - State: closed - Opened by TyBalduf over 1 year ago
Labels: bug, API

#195 - Small memory leak for load_rational_damping_api

Issue - State: closed - Opened by TyBalduf over 1 year ago
Labels: bug, API

#194 - Provision CI from conda-forge

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

#194 - Provision CI from conda-forge

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

#193 - PySCF: Capture dispersion energy in scf_summary

Pull Request - State: closed - Opened by awvwgk over 1 year ago - 1 comment
Labels: Python

#192 - PySCF: Register dispersion energy in mf.scf_summary["dispersion"]

Issue - State: closed - Opened by awvwgk over 1 year ago
Labels: enhancement, Python

#192 - PySCF: Register dispersion energy in mf.scf_summary["dispersion"]

Issue - State: closed - Opened by awvwgk over 1 year ago
Labels: enhancement, Python

#190 - OneAPI 2023.0 fails tests

Issue - State: closed - Opened by bjoe2k4 over 1 year ago - 7 comments

#190 - OneAPI 2023.0 fails tests

Issue - State: closed - Opened by bjoe2k4 over 1 year ago - 7 comments

#189 - Catch unsupported elements

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

#189 - Catch unsupported elements

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