Ecosyste.ms: Issues

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GitHub / susilehtola/erkale issues and pull requests

#34 - Fix DIIS for minimal basis

Pull Request - State: closed - Opened by susilehtola almost 6 years ago

#34 - Fix DIIS for minimal basis

Pull Request - State: closed - Opened by susilehtola almost 6 years ago

#33 - Fix DIIS for minimal basis set

Pull Request - State: closed - Opened by susilehtola almost 6 years ago

#33 - Fix DIIS for minimal basis set

Pull Request - State: closed - Opened by susilehtola almost 6 years ago

#32 - Fix conflicting keywords in tests

Pull Request - State: closed - Opened by susilehtola almost 6 years ago

#32 - Fix conflicting keywords in tests

Pull Request - State: closed - Opened by susilehtola almost 6 years ago

#31 - Implement Superposition of Atomic Potentials guess

Pull Request - State: closed - Opened by susilehtola about 6 years ago

#31 - Implement Superposition of Atomic Potentials guess

Pull Request - State: closed - Opened by susilehtola about 6 years ago

#30 - erkale_bastool doesn't have a suffix in the pareallel build

Issue - State: closed - Opened by yurivict about 6 years ago - 3 comments

#30 - erkale_bastool doesn't have a suffix in the pareallel build

Issue - State: closed - Opened by yurivict about 6 years ago - 3 comments

#29 - Some tests fail/hang on FreeBSD

Issue - State: closed - Opened by yurivict about 6 years ago - 29 comments

#29 - Some tests fail/hang on FreeBSD

Issue - State: closed - Opened by yurivict about 6 years ago - 29 comments

#28 - Buile errors: undefined reference to `wrapper_ddot_', etc

Issue - State: closed - Opened by yurivict about 6 years ago - 8 comments

#28 - Buile errors: undefined reference to `wrapper_ddot_', etc

Issue - State: closed - Opened by yurivict about 6 years ago - 8 comments

#27 - Fix a fringe case in new DIIS and clean up some old code

Pull Request - State: closed - Opened by susilehtola about 6 years ago

#27 - Fix a fringe case in new DIIS and clean up some old code

Pull Request - State: closed - Opened by susilehtola about 6 years ago

#26 - A fix to DIIS and code cleanup

Pull Request - State: closed - Opened by susilehtola about 6 years ago

#26 - A fix to DIIS and code cleanup

Pull Request - State: closed - Opened by susilehtola about 6 years ago

#25 - Fix crash caused by previous commit for H

Pull Request - State: closed - Opened by susilehtola about 6 years ago

#25 - Fix crash caused by previous commit for H

Pull Request - State: closed - Opened by susilehtola about 6 years ago

#24 - Rewrite DIIS for better convergence

Pull Request - State: closed - Opened by susilehtola about 6 years ago

#24 - Rewrite DIIS for better convergence

Pull Request - State: closed - Opened by susilehtola about 6 years ago

#22 - Make it possible to set the TRRH minimal overlap threshold.

Pull Request - State: closed - Opened by susilehtola about 6 years ago

#22 - Make it possible to set the TRRH minimal overlap threshold.

Pull Request - State: closed - Opened by susilehtola about 6 years ago

#21 - mark compile.sh as executable

Pull Request - State: closed - Opened by skuschel about 6 years ago - 1 comment

#21 - mark compile.sh as executable

Pull Request - State: closed - Opened by skuschel about 6 years ago - 1 comment

#20 - Use a reasonable grid for B97M-V, wB97X-V, wB97M-V and TPSSh test calcs

Pull Request - State: closed - Opened by susilehtola about 6 years ago

#20 - Use a reasonable grid for B97M-V, wB97X-V, wB97M-V and TPSSh test calcs

Pull Request - State: closed - Opened by susilehtola about 6 years ago

#19 - Various fixes to code and tests

Pull Request - State: closed - Opened by susilehtola about 6 years ago - 1 comment

#19 - Various fixes to code and tests

Pull Request - State: closed - Opened by susilehtola about 6 years ago - 1 comment

#18 - ctest fail with gcc 6.4.0 intel mkl 2018 Ubuntu 18.04

Issue - State: closed - Opened by pistack about 6 years ago - 17 comments

#18 - ctest fail with gcc 6.4.0 intel mkl 2018 Ubuntu 18.04

Issue - State: closed - Opened by pistack about 6 years ago - 17 comments

#17 - Some fixes to error messages, and a possible array overflow

Pull Request - State: closed - Opened by susilehtola about 6 years ago

#17 - Some fixes to error messages, and a possible array overflow

Pull Request - State: closed - Opened by susilehtola about 6 years ago

#16 - Silence some compiler warnings

Pull Request - State: closed - Opened by susilehtola about 6 years ago

#16 - Silence some compiler warnings

Pull Request - State: closed - Opened by susilehtola about 6 years ago

#15 - Make it possible to specify the input geometry in bohr

Pull Request - State: closed - Opened by susilehtola over 6 years ago

#15 - Make it possible to specify the input geometry in bohr

Pull Request - State: closed - Opened by susilehtola over 6 years ago

#14 - Dimer symmetry is now enforced already in Fock matrix.

Pull Request - State: closed - Opened by susilehtola over 6 years ago

#14 - Dimer symmetry is now enforced already in Fock matrix.

Pull Request - State: closed - Opened by susilehtola over 6 years ago

#12 - Remove trailing whitespace.

Pull Request - State: closed - Opened by susilehtola over 6 years ago

#12 - Remove trailing whitespace.

Pull Request - State: closed - Opened by susilehtola over 6 years ago

#11 - Rewrote density fitting routines.

Pull Request - State: closed - Opened by susilehtola over 6 years ago

#11 - Rewrote density fitting routines.

Pull Request - State: closed - Opened by susilehtola over 6 years ago

#9 - Significant differences between output from tests and reference data.

Issue - State: closed - Opened by jjlow over 7 years ago - 7 comments

#9 - Significant differences between output from tests and reference data.

Issue - State: closed - Opened by jjlow over 7 years ago - 7 comments

#8 - Compilation error using GCC 6.3.1

Issue - State: closed - Opened by berquist over 7 years ago - 7 comments

#8 - Compilation error using GCC 6.3.1

Issue - State: closed - Opened by berquist over 7 years ago - 7 comments

#7 - Misprint in compile.sh

Issue - State: closed - Opened by vladislavivanistsev almost 8 years ago - 1 comment

#7 - Misprint in compile.sh

Issue - State: closed - Opened by vladislavivanistsev almost 8 years ago - 1 comment

#6 - compilation error

Issue - State: closed - Opened by lucamontana almost 8 years ago - 1 comment

#6 - compilation error

Issue - State: closed - Opened by lucamontana almost 8 years ago - 1 comment

#5 - Fails to build against libint-2.0.5

Issue - State: closed - Opened by Reinis almost 9 years ago - 1 comment

#5 - Fails to build against libint-2.0.5

Issue - State: closed - Opened by Reinis almost 9 years ago - 1 comment

#4 - Compiling the co-optimize.cpp code

Issue - State: closed - Opened by GoogleCodeExporter about 9 years ago - 1 comment
Labels: Priority-Medium, auto-migrated, Type-Defect

#4 - Compiling the co-optimize.cpp code

Issue - State: closed - Opened by GoogleCodeExporter about 9 years ago - 1 comment
Labels: Priority-Medium, auto-migrated, Type-Defect

#3 - Problem Checking out source from svn on windows!

Issue - State: closed - Opened by GoogleCodeExporter about 9 years ago - 1 comment
Labels: Priority-Medium, auto-migrated, Type-Defect

#3 - Problem Checking out source from svn on windows!

Issue - State: closed - Opened by GoogleCodeExporter about 9 years ago - 1 comment
Labels: Priority-Medium, auto-migrated, Type-Defect

#2 - Geometry optimizations aborts after first iteration

Issue - State: closed - Opened by GoogleCodeExporter about 9 years ago - 3 comments
Labels: Priority-Medium, auto-migrated, Type-Defect

#2 - Geometry optimizations aborts after first iteration

Issue - State: closed - Opened by GoogleCodeExporter about 9 years ago - 3 comments
Labels: Priority-Medium, auto-migrated, Type-Defect

#1 - dense linear algebra suggestions

Issue - State: closed - Opened by GoogleCodeExporter about 9 years ago - 4 comments
Labels: Priority-Medium, Type-Enhancement, auto-migrated

#1 - dense linear algebra suggestions

Issue - State: closed - Opened by GoogleCodeExporter about 9 years ago - 4 comments
Labels: Priority-Medium, Type-Enhancement, auto-migrated