Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / dftd4/dftd4 issues and pull requests
#260 - Support for latest Python
Pull Request -
State: closed - Opened by awvwgk 18 days ago
- 1 comment
#259 - segmentation fault for gradient evaluation of 700 atoms in PBC for dftd4, which is okay in vasp
Issue -
State: open - Opened by jjhjm17 23 days ago
- 9 comments
#258 - B3LYP with VWN3 or VWN5?
Issue -
State: closed - Opened by yskim123 24 days ago
- 2 comments
Labels: parameters
#257 - Failed to build VASP 6.4.3 with DFT-D4 3.6.0/3.7.0
Issue -
State: open - Opened by sbecuwe 28 days ago
- 1 comment
Labels: build
#256 - Bump actions/download-artifact from 2 to 4.1.7 in /.github/workflows
Pull Request -
State: open - Opened by dependabot[bot] 29 days ago
- 1 comment
Labels: dependencies
#255 - gfortran 11.4 cannot compile - /usr/bin/ld: cannot find -lFALSE: No such file or directory
Issue -
State: closed - Opened by jeffhammond about 1 month ago
- 3 comments
#254 - Fix periodic PySCF calculations
Pull Request -
State: closed - Opened by aizvorski about 2 months ago
#253 - Treat Intel LLVM compiler as standard Intel compiler (#252)
Pull Request -
State: closed - Opened by hongyi-zhao about 2 months ago
- 1 comment
#252 - Intel oneapi/2024.2.0: `config/meson.build:78:4: ERROR: Problem encountered: MKL not supported for this compiler`.
Issue -
State: closed - Opened by hongyi-zhao about 2 months ago
- 6 comments
#251 - Fix Python workflow
Pull Request -
State: closed - Opened by marvinfriede 2 months ago
#250 - Fix wheel workflow
Pull Request -
State: closed - Opened by marvinfriede 2 months ago
#249 - Question on abbreviate used
Issue -
State: closed - Opened by vvp-nsk 2 months ago
- 2 comments
#248 - Fix passing atomic numbers from PySCF to D4 interface
Pull Request -
State: closed - Opened by marvinfriede 3 months ago
- 3 comments
#247 - PySCF interface retrieves incorrect atomic numbers if ECPs are used
Issue -
State: closed - Opened by vvp-nsk 3 months ago
- 2 comments
#246 - Trouble building using AOCC compilers on AMD EPYC processors (NERSC Perlmutter)
Issue -
State: closed - Opened by samueldyoung29ctr 4 months ago
- 4 comments
Labels: bug, build
#245 - Energy is changing depending on number of OMP_THREADS
Issue -
State: open - Opened by zakmachachi 5 months ago
- 5 comments
Labels: bug, Python
#243 - D4 dispersion with B97D functional
Issue -
State: closed - Opened by dumalenovshan 5 months ago
- 1 comment
#242 - Fix Ac parameters
Pull Request -
State: closed - Opened by marvinfriede 7 months ago
- 1 comment
#241 - ld is unable to find library during linking process
Issue -
State: closed - Opened by saintdav 7 months ago
#240 - Applying vdW Dispersion Correction in DFPT Calculations with DFT-D4.
Issue -
State: closed - Opened by hongyi-zhao 7 months ago
- 1 comment
#239 - About the directory `libdftd4.a.p`.
Issue -
State: closed - Opened by hongyi-zhao 7 months ago
- 1 comment
#238 - About the `Skipped` testing examples.
Issue -
State: closed - Opened by hongyi-zhao 7 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 7 months ago
- 1 comment
#236 - Duplicate `-qopenmp` flag in dftd4.pc file.
Issue -
State: open - Opened by hongyi-zhao 8 months ago
- 4 comments
#235 - Changes from older version of dftd4
Issue -
State: closed - Opened by okanders 8 months ago
- 1 comment
#234 - Add libxc functional names
Pull Request -
State: closed - Opened by marvinfriede 9 months ago
- 2 comments
#233 - Correction to Am and Cm electronegativities
Pull Request -
State: closed - Opened by lukaswittmann 9 months ago
- 1 comment
#232 - Fix sorting functional names
Pull Request -
State: closed - Opened by marvinfriede 9 months ago
- 2 comments
Labels: bug
#231 - Release version 3.7.0
Pull Request -
State: closed - Opened by awvwgk 9 months ago
- 5 comments
#230 - Update interface for gradient for PySCF 2.4
Pull Request -
State: closed - Opened by awvwgk 9 months ago
- 1 comment
#229 - Actinide Update
Pull Request -
State: closed - Opened by marvinfriede 10 months ago
- 2 comments
Labels: bug
#228 - Update mamba provider
Pull Request -
State: closed - Opened by marvinfriede 10 months ago
- 1 comment
#227 - Actinides
Pull Request -
State: closed - Opened by marvinfriede 10 months ago
- 1 comment
Labels: enhancement
#226 - Add config for RTD
Pull Request -
State: closed - Opened by awvwgk 10 months ago
- 1 comment
#225 - r2SCAN double-hybrid and wr2SCAN range-separated hybrid parameters.
Pull Request -
State: closed - Opened by lukaswittmann 10 months ago
- 1 comment
Labels: parameters
#224 - Spurious forces for PdAg system
Issue -
State: open - Opened by WeckmanTimo 11 months ago
- 3 comments
#223 - Non-zero D4 interaction energy in dissociation limit
Issue -
State: open - Opened by hongzhouye 11 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 11 months ago
- 2 comments
Labels: documentation
#221 - Add r2SCAN-3c and wB97X-3c parameters
Issue -
State: closed - Opened by TyBalduf 11 months ago
- 3 comments
Labels: enhancement, parameters
#220 - Add D4 parameters for RSHs
Pull Request -
State: closed - Opened by marvinfriede 11 months ago
- 1 comment
#219 - Command line option for functional listing
Pull Request -
State: closed - Opened by marvinfriede 12 months ago
- 1 comment
#218 - Segfault when above ~700 atoms using ASE
Issue -
State: closed - Opened by tgmaxson 12 months ago
- 5 comments
Labels: bug
#217 - Segfault when structure is large
Issue -
State: closed - Opened by iloncaric about 1 year ago
- 4 comments
#216 - Failed to link targets when building VASP+DFTD4
Issue -
State: closed - Opened by russell-samuel about 1 year 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 about 1 year ago
- 2 comments
#214 - The 3.6.0 release isn't on PYPI
Issue -
State: closed - Opened by yurivict about 1 year ago
- 4 comments
#213 - Bump version to 3.6.0
Pull Request -
State: closed - Opened by awvwgk about 1 year 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 about 1 year ago
- 1 comment
#211 - Error in OMP parallelized parts
Issue -
State: closed - Opened by pitsteinbach about 1 year ago
- 2 comments
#210 - Make Python installation pure: false by default
Pull Request -
State: closed - Opened by awvwgk about 1 year ago
- 1 comment
#209 - vasp6.4.1+dftd4 compiled error
Issue -
State: closed - Opened by yy270 over 1 year ago
- 1 comment
#207 - Bug in poscar parser with single character/number in lines
Issue -
State: closed - Opened by TyBalduf over 1 year ago
- 1 comment
#205 - DLL IMPORT/EXPORT is not supported on this platform
Issue -
State: open - Opened by siamak-attarian over 1 year ago
- 2 comments
#204 - Support for superheavy elements, up to Z=120 ?
Issue -
State: closed - Opened by miroi over 1 year ago
- 9 comments
#203 - Building with meson gives 'lapack' not found error
Issue -
State: open - Opened by ahmedusm over 1 year ago
Labels: build
#202 - Replace merge statements for optional parameters
Pull Request -
State: closed - Opened by marvinfriede over 1 year ago
- 1 comment
#201 - Optional argument used before checking present
Issue -
State: closed - Opened by byornski over 1 year ago
- 1 comment
#200 - Add command line option for functional listing
Pull Request -
State: closed - Opened by marvinfriede over 1 year ago
- 3 comments
#199 - Feature Request: show available functionals in command line
Issue -
State: closed - Opened by e-kwsm over 1 year ago
#198 - Minor fixes
Pull Request -
State: closed - Opened by e-kwsm over 1 year ago
#198 - Minor fixes
Pull Request -
State: closed - Opened by e-kwsm over 1 year ago
#197 - Differences between 2.4 and 3.5
Issue -
State: closed - Opened by martin-schlipf over 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
#188 - wb97x s8 parameter is negative-potentially causing issues?
Issue -
State: closed - Opened by reinhacr over 1 year ago
- 2 comments
#187 - Update wheel workflow
Pull Request -
State: closed - Opened by awvwgk over 1 year ago
- 1 comment
#187 - Update wheel workflow
Pull Request -
State: closed - Opened by awvwgk over 1 year ago
- 1 comment
#186 - Add error testing for C-API
Pull Request -
State: closed - Opened by awvwgk almost 2 years ago
- 1 comment
#185 - Bump to version 3.5.0
Pull Request -
State: closed - Opened by awvwgk almost 2 years ago
- 1 comment
#185 - Bump to version 3.5.0
Pull Request -
State: closed - Opened by awvwgk almost 2 years ago
- 1 comment
#184 - Allow passing through values for dispersion model
Pull Request -
State: closed - Opened by awvwgk almost 2 years ago
- 1 comment
Labels: Python
#184 - Allow passing through values for dispersion model
Pull Request -
State: closed - Opened by awvwgk almost 2 years ago
- 1 comment
Labels: Python
#183 - `dftd4_get_error` causes segfault if an error has been recorded.
Issue -
State: closed - Opened by TyBalduf almost 2 years ago
- 1 comment
Labels: bug, API
#182 - Read .CHRG from the same directory as input file
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
- 1 comment
#181 - Add dllexport for numerical hessian
Pull Request -
State: closed - Opened by TyBalduf almost 2 years ago
- 1 comment
#180 - Add Hessian support
Pull Request -
State: closed - Opened by TyBalduf almost 2 years ago
- 1 comment
#180 - Add Hessian support
Pull Request -
State: closed - Opened by TyBalduf almost 2 years ago
- 1 comment
#179 - Add CodeQL workflow for GitHub code scanning
Pull Request -
State: closed - Opened by lgtm-com[bot] almost 2 years ago
- 1 comment
#178 - Use toml-f parser to read parameters.toml
Issue -
State: open - Opened by TyBalduf almost 2 years ago
- 1 comment
Labels: enhancement
#178 - Use toml-f parser to read parameters.toml
Issue -
State: open - Opened by TyBalduf almost 2 years ago
- 1 comment
Labels: enhancement
#177 - Fix inconsistent function arg in python interface
Pull Request -
State: closed - Opened by TyBalduf almost 2 years ago
#176 - Export API routines for MSVC compiler
Pull Request -
State: closed - Opened by TyBalduf almost 2 years ago
- 1 comment
#175 - test(C): do not use assert
Pull Request -
State: closed - Opened by e-kwsm almost 2 years ago
- 1 comment
#174 - Allow just grad in `dftd4_get_dispersion` API call
Issue -
State: closed - Opened by TyBalduf almost 2 years ago
- 4 comments
Labels: bug, API
#173 - test: enable C API test if WITH_API is true
Pull Request -
State: closed - Opened by e-kwsm about 2 years ago
- 3 comments
#173 - test: enable C API test if WITH_API is true
Pull Request -
State: closed - Opened by e-kwsm about 2 years ago
- 3 comments
#172 - build(cmake): enable language C to use MKL as BLAS
Pull Request -
State: closed - Opened by e-kwsm about 2 years ago
- 4 comments
Labels: build
#171 - How to use D4-MBD?
Issue -
State: closed - Opened by gooaah about 2 years ago
- 2 comments
#168 - Export API routines for MSVC compiler
Pull Request -
State: closed - Opened by TyBalduf about 2 years ago
- 7 comments