compas/grasp issues and pull requests

#114 - rmcdhf,ASF serial numbers

Issue - State: open - Opened by zhaojingyan3 about 1 year ago - 2 comments

#113 - Compile src/lib/mpi90 issues with intel oneAPI ifort

Issue - State: closed - Opened by YenochQin about 1 year ago - 3 comments

#112 - Compile issues by gcc-13

Issue - State: closed - Opened by jinzhezhang020 about 1 year ago - 6 comments

#111 - Changing the default grid parameters of the package.

Issue - State: open - Opened by tarjear about 1 year ago

#110 - DOC: Update readme for rank mismatch

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

#109 - Running the ris4 , rhfs and rhfszeeman packages takes a significant amount of time

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

#108 - Uncertainty parameter dT wrongly defined

Issue - State: closed - Opened by s-rathi over 1 year ago - 2 comments

#107 - jjgen: "more than 20 subshells"

Issue - State: open - Opened by JonnoDean almost 2 years ago

#106 - rangular_mpi Eorror in '...': free(): invalid next size (fast):$

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

#105 - rfinetune + jj2lsj_2022 update

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

#104 - rwfestimate90

Issue - State: open - Opened by mzmansour almost 2 years ago

#103 - SETPOT: Grid of insufficient extent

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

#102 - RCI contribution of H

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

#101 - Changing parameters in the package

Issue - State: open - Opened by mkkarlsen about 2 years ago

#100 - rmcdhf_mem meminfo on MacOS

Issue - State: open - Opened by jongrumer about 2 years ago - 1 comment

#99 - rcsfinteract triple excitations

Issue - State: open - Opened by mkkarlsen about 2 years ago - 2 comments

#98 - rmcdhf_mpi performance issue

Issue - State: open - Opened by mkkarlsen about 2 years ago - 3 comments

#97 - Segmentation fault - invalid memory reference

Issue - State: open - Opened by mkkarlsen about 2 years ago

#96 - Update rwfnrelabel.f90

Pull Request - State: open - Opened by Yanting126 about 2 years ago

#95 - rcsfinteract "Different order of Peel orbitals"

Issue - State: open - Opened by mkkarlsen over 2 years ago - 2 comments

#94 - New tools and examples

Pull Request - State: closed - Opened by jongrumer over 2 years ago - 4 comments

#93 - New codes: RHFSZEEMAN95+RTRANSITION_PHASE

Pull Request - State: closed - Opened by jongrumer over 2 years ago

#92 - New code: RIS4

Pull Request - State: closed - Opened by jongrumer over 2 years ago

#91 - New code: RDENSITY

Pull Request - State: closed - Opened by jongrumer over 2 years ago

#90 - Adapted the Coupling code into the GRASP build structure

Pull Request - State: closed - Opened by jongrumer over 2 years ago - 3 comments

#89 - new rwfnestimate

Issue - State: open - Opened by YenochQin over 2 years ago - 2 comments

#88 - rwfnestimate -- output <r> for each orbital

Pull Request - State: closed - Opened by Yanting126 over 2 years ago - 1 comment

#87 - node counting threshold parameter

Issue - State: open - Opened by cffischer over 2 years ago

#86 - Request for new features of rtabtrans1+rtabtrans2

Issue - State: open - Opened by jongrumer over 2 years ago

#85 - rtabtransE1 - new mode (Grumer)

Pull Request - State: closed - Opened by jongrumer over 2 years ago

#84 - rmixextract -- new extraction mode (Gaigalas)

Pull Request - State: closed - Opened by jongrumer almost 3 years ago

#83 - rmixextract -- serious big fix (Gaigalas)

Pull Request - State: closed - Opened by jongrumer almost 3 years ago - 6 comments

#82 - rwfntotxt + rwfnpyplot -- new plotting tools (Grumer)

Pull Request - State: closed - Opened by jongrumer almost 3 years ago

#81 - rcsfgenerate -- revision to allow for n > 9 CSFs in MR

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

#80 - add topic quantum-chemistry

Issue - State: closed - Opened by Beliavsky about 3 years ago - 1 comment

#79 - rmcdhf -- in-memory versions

Pull Request - State: closed - Opened by jongrumer about 3 years ago - 1 comment

#78 - setmcp: nblock=0 issue when running rmcdhf_mpi on HPC cluster

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

#77 - Fix argument mismatches in the code base

Issue - State: open - Opened by mortenpi about 3 years ago
Labels: bug

#76 - when compile grasp/src/lib/lib9290/iniest2.f90:82:23

Issue - State: open - Opened by hf6391964 about 3 years ago - 13 comments

#75 - jj2lsj -- large-scale update by G. Gaigalas

Pull Request - State: closed - Opened by jongrumer about 3 years ago - 1 comment

#74 - cmake/configure.sh: Add option to enable CMAKE_POSITION_INDEPENDENT_CODE

Pull Request - State: closed - Opened by mortenpi over 3 years ago

#73 - rtab*.f90 code

Issue - State: open - Opened by YenochQin over 3 years ago

#72 - How to solve the problem "Angular file not available" in rtransition program

Issue - State: open - Opened by YenochQin over 3 years ago - 3 comments

#71 - Biorthonormal transformation (rbiotransform)

Issue - State: open - Opened by mzmansour over 3 years ago

#70 - Use ERROR STOP instead of STOP in rmcdhf

Pull Request - State: closed - Opened by mortenpi over 3 years ago

#69 - Makefile default gfortran additions

Pull Request - State: closed - Opened by jongrumer over 3 years ago - 1 comment

#68 - Properly support the Intel compiler with the CMake build

Pull Request - State: open - Opened by mortenpi over 3 years ago - 6 comments

#67 - Remove -fno-automatic in CMakeLists.txt

Issue - State: open - Opened by mortenpi over 3 years ago

#66 - How to improve the usage of computer on rmcdhf_mpi calculation?

Issue - State: open - Opened by YenochQin over 3 years ago - 7 comments

#65 - rcsfinteract -- new version (2021)

Pull Request - State: closed - Opened by jongrumer over 3 years ago - 4 comments

#64 - Remove SNRC routine from rci90_mpi

Pull Request - State: closed - Opened by mortenpi over 3 years ago - 2 comments

#63 - Move where_C out of libmod to rci90/rci90_mpi

Pull Request - State: closed - Opened by mortenpi over 3 years ago - 1 comment

#62 - convergence issue

Issue - State: open - Opened by mzmansour almost 4 years ago - 14 comments

#61 - running rangular_mpi and rmchdf_mpi very slow

Issue - State: open - Opened by hf6391964 almost 4 years ago

#60 - Use ubuntu-18.04 images on CI (again)

Pull Request - State: closed - Opened by mortenpi almost 4 years ago

#59 - Running MPI tests on ubuntu-latest (20.04) CI fails

Issue - State: open - Opened by mortenpi almost 4 years ago

#58 - MPI Runtime killed on signal 9 in rangular_mpi

Issue - State: open - Opened by YenochQin about 4 years ago - 5 comments

#57 - Installation of the package under csh

Issue - State: open - Opened by hgesc about 4 years ago - 3 comments

#56 - Run fprettify on rwfnestimate

Pull Request - State: closed - Opened by mortenpi over 4 years ago - 1 comment

#55 - rcsfgenerate -- bug fix by C. Y. Chen

Pull Request - State: closed - Opened by jongrumer over 4 years ago

#54 - gfortran-10 rank missmatch now gives errors - with temporary fix

Issue - State: closed - Opened by jongrumer over 4 years ago
Labels: bug

#53 - Update instructions at the end of ./configure.sh

Pull Request - State: closed - Opened by jongrumer over 4 years ago

#52 - Run CI on pull requests as well

Pull Request - State: closed - Opened by mortenpi over 4 years ago

#51 - Add simple integration tests for rnucleus

Pull Request - State: closed - Opened by mortenpi over 4 years ago - 1 comment
Labels: tests

#50 - Readme/installation improvement

Issue - State: open - Opened by jongrumer over 4 years ago - 1 comment

#49 - bug fix in librangular by G. Gaigalas

Pull Request - State: closed - Opened by jongrumer over 4 years ago
Labels: bug

#48 - jj2lsj Level Index Limitations

Issue - State: closed - Opened by StevenBromley over 4 years ago - 3 comments

#47 - Gfortran -- compiler optimization

Issue - State: open - Opened by cffischer over 4 years ago - 3 comments

#46 - Compiling GRASP using gfortran-10 fails

Issue - State: closed - Opened by jagot over 4 years ago - 3 comments
Labels: bug

#45 - DDotMPI and DGEMVMPI implementation

Pull Request - State: open - Opened by CYChenFudan over 4 years ago - 10 comments

#44 - r^-2

Pull Request - State: closed - Opened by SachaSchiffmann over 4 years ago

#43 - Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Issue - State: open - Opened by AhmedSiddiq995 almost 5 years ago - 2 comments

#42 - Remove rnucleus90/isodata

Pull Request - State: closed - Opened by mortenpi almost 5 years ago

#41 - Error while running rcsfexcitation

Issue - State: closed - Opened by AaronPete almost 5 years ago - 1 comment

#40 - Add Doxygen

Pull Request - State: closed - Opened by mortenpi almost 5 years ago

#39 - Example1 not working

Issue - State: closed - Opened by amilton10 about 5 years ago - 1 comment

#38 - Set minimum CMake to 3.6

Pull Request - State: closed - Opened by mortenpi about 5 years ago - 2 comments

#37 - Improve handling of MPI_TMP in cpath

Pull Request - State: closed - Opened by mortenpi about 5 years ago - 5 comments

#36 - "Maximum tabulation point exceeds dimensional limit (currently 590)"

Issue - State: closed - Opened by pritivish about 5 years ago - 4 comments

#35 - Don't run GitHub Actions on: pull_request

Pull Request - State: closed - Opened by mortenpi about 5 years ago

#34 - lib9290: User ERROR STOP instead of STOP in CONVRT

Pull Request - State: closed - Opened by mortenpi about 5 years ago - 3 comments

#33 - Limitation of ASF serial no for each block in "rmcdhf"

Issue - State: open - Opened by pritivish about 5 years ago - 4 comments

#32 - Changing the call to LAPACK LIBS in the Makefile

Pull Request - State: closed - Opened by SachaSchiffmann about 5 years ago - 2 comments

#31 - Runtime floating point exception in RMCDHF

Issue - State: open - Opened by xaratustrah over 5 years ago - 2 comments

#30 - Slightly simplify the Makefile system

Pull Request - State: closed - Opened by mortenpi over 5 years ago - 1 comment

#29 - CFF autumn patches - update no 3 - csl short format

Pull Request - State: open - Opened by jongrumer over 5 years ago - 1 comment

#28 - CFF autumn patches - update no 2 - rwfnestimate

Pull Request - State: closed - Opened by jongrumer over 5 years ago - 1 comment

#27 - CFF autumn patches - update no 1 - rnucleus

Pull Request - State: closed - Opened by jongrumer over 5 years ago - 3 comments
Labels: enhancement

#26 - bug in the generation of csf's using rcsfgenerate

Issue - State: open - Opened by jongrumer over 5 years ago - 4 comments
Labels: bug

#25 - Convert the build system to CMake

Pull Request - State: closed - Opened by mortenpi over 5 years ago - 3 comments

#24 - rcsfgenerate silently omitting configurations for j >= 7/2 subshells

Issue - State: open - Opened by mzmansour over 5 years ago - 5 comments

#23 - Benchmark calculations and rwfnestimate

Issue - State: open - Opened by cffischer over 5 years ago - 1 comment

#22 - Configuration for the compiler

Issue - State: closed - Opened by QuantumGuy over 5 years ago - 3 comments

#21 - Update rasfsplit.f90

Pull Request - State: closed - Opened by jfbabb over 5 years ago - 3 comments

#20 - Update clean

Pull Request - State: closed - Opened by jfbabb over 5 years ago - 1 comment

#19 - CFF spring patch

Pull Request - State: closed - Opened by jongrumer over 5 years ago - 5 comments

#18 - clean script

Issue - State: closed - Opened by jfbabb over 5 years ago - 2 comments
Labels: bug

#17 - jj2lsj's parity limitation

Issue - State: open - Opened by jongrumer over 5 years ago - 9 comments
Labels: enhancement

#16 - Difference in allowed ICCUT values: rangular vs rangular_mpi

Issue - State: open - Opened by jongrumer almost 6 years ago - 2 comments

#15 - Change license text to standard OSI MIT

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

GitHub / compas/grasp issues and pull requests