conda-forge/ambertools-feedstock issues and pull requests

#158 - Python 3.13 support

Issue - State: open - Opened by jevandezande 18 days ago

#157 - Existing builds not compatible with RDKit 2024.09

Issue - State: open - Opened by mattwthompson about 2 months ago - 3 comments
Labels: bug

#156 - pysander built for `osx-64` in `osx-arm64` packages

Issue - State: open - Opened by mattwthompson 2 months ago
Labels: bug

#155 - Arch Migrator

Pull Request - State: open - Opened by regro-cf-autotick-bot 2 months ago - 1 comment

#154 - Make serial build without CUDA support

Pull Request - State: open - Opened by mattwthompson 3 months ago - 7 comments

#153 - MNT: rerender

Pull Request - State: closed - Opened by conda-forge-admin 4 months ago - 1 comment

#152 - The conda package build no longer works for OSX64 and OSX-arm64

Issue - State: open - Opened by xiki-tempula 4 months ago - 7 comments
Labels: bug

#151 - Test build

Pull Request - State: open - Opened by xiki-tempula 4 months ago - 8 comments

#150 - Rebuild for libboost 1.86

Pull Request - State: open - Opened by regro-cf-autotick-bot 4 months ago - 2 comments

#149 - Rebuild for numpy 2.0

Pull Request - State: open - Opened by regro-cf-autotick-bot 7 months ago - 1 comment

#148 - Rebuild for CUDA 12

Pull Request - State: open - Opened by regro-cf-autotick-bot 8 months ago - 24 comments

#147 - Rebuild for openmpi 5

Pull Request - State: closed - Opened by regro-cf-autotick-bot 8 months ago - 6 comments

#146 - Rebuild for arpack 3.9

Pull Request - State: closed - Opened by regro-cf-autotick-bot 8 months ago - 1 comment

#145 - Might be good to only squash merge the PR

Issue - State: open - Opened by xiki-tempula 8 months ago
Labels: question

#144 - enable cuda build

Pull Request - State: closed - Opened by xiki-tempula 8 months ago - 20 comments

#143 - pytraj not compatible with osx-arm64 arch

Issue - State: open - Opened by xiki-tempula 8 months ago - 1 comment
Labels: bug

#142 - Build with dftbplus, xtb, deepmd-kit

Issue - State: open - Opened by njzjz 9 months ago - 2 comments
Labels: question

#142 - Build with dftbplus, xtb, deepmd-kit

Issue - State: open - Opened by njzjz 9 months ago - 2 comments
Labels: question

#141 - Release 24

Pull Request - State: open - Opened by mattwthompson 9 months ago - 23 comments

#140 - (Some?) AmberTools 23 binaries do not work on macOS 13

Issue - State: open - Opened by mattwthompson 9 months ago - 2 comments
Labels: bug

#140 - (Some?) AmberTools 23 binaries do not work on macOS 13

Issue - State: open - Opened by mattwthompson 9 months ago - 2 comments
Labels: bug

#139 - Rebuild for libboost 1.84

Pull Request - State: closed - Opened by regro-cf-autotick-bot 10 months ago - 9 comments
Labels: automerge

#139 - Rebuild for libboost 1.84

Pull Request - State: closed - Opened by regro-cf-autotick-bot 10 months ago - 9 comments
Labels: automerge

#138 - Make releases less monolithic

Issue - State: open - Opened by mattwthompson 11 months ago - 1 comment
Labels: question

#138 - Make releases less monolithic

Issue - State: open - Opened by mattwthompson 11 months ago - 1 comment
Labels: question

#137 - AmberTools23.6 and internal packmol

Pull Request - State: closed - Opened by SSchott 11 months ago - 22 comments
Labels: automerge

#137 - AmberTools23.6 and internal packmol

Pull Request - State: closed - Opened by SSchott 11 months ago - 22 comments
Labels: automerge

#136 - Last AmberTools23 update, and do_not_vendor_packmol.patch

Issue - State: open - Opened by SSchott 11 months ago - 1 comment
Labels: question

#136 - Last AmberTools23 update, and do_not_vendor_packmol.patch

Issue - State: open - Opened by SSchott 11 months ago - 1 comment
Labels: question

#135 - AmberTools24 is ready.

Issue - State: open - Opened by dacase 11 months ago - 9 comments
Labels: question

#135 - AmberTools24 is ready.

Issue - State: open - Opened by dacase 11 months ago - 9 comments
Labels: question

#134 - Ambertools 22 on Python 3.11

Issue - State: open - Opened by mikemhenry 11 months ago - 3 comments

#133 - build MPI

Pull Request - State: closed - Opened by njzjz about 1 year ago - 37 comments
Labels: automerge

#133 - build MPI

Pull Request - State: closed - Opened by njzjz about 1 year ago - 37 comments
Labels: automerge

#132 - MPI builds

Issue - State: closed - Opened by njzjz about 1 year ago - 2 comments
Labels: question

#132 - MPI builds

Issue - State: closed - Opened by njzjz about 1 year ago - 2 comments
Labels: question

#131 - Locally build the conda package in an OSX platform

Issue - State: closed - Opened by xiki-tempula over 1 year ago - 3 comments
Labels: question

#131 - Locally build the conda package in an OSX platform

Issue - State: closed - Opened by xiki-tempula over 1 year ago - 3 comments
Labels: question

#130 - Rebuild for python312

Pull Request - State: closed - Opened by regro-cf-autotick-bot over 1 year ago - 1 comment

#130 - Rebuild for python312

Pull Request - State: closed - Opened by regro-cf-autotick-bot over 1 year ago - 1 comment

#129 - Loosen ParmEd pin

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

#129 - Loosen ParmEd pin

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

#128 - ParmEd 4.0.0 pin preventing bot migration

Issue - State: closed - Opened by mattwthompson over 1 year ago - 1 comment
Labels: question

#127 - Issues related to compiling AmberTools with clang-16

Issue - State: open - Opened by dacase over 1 year ago - 13 comments

#127 - Issues related to compiling AmberTools with clang-16

Issue - State: open - Opened by dacase over 1 year ago - 13 comments

#126 - Rebuild for libboost 1.82

Pull Request - State: closed - Opened by regro-cf-autotick-bot over 1 year ago - 6 comments

#126 - Rebuild for libboost 1.82

Pull Request - State: closed - Opened by regro-cf-autotick-bot over 1 year ago - 6 comments

#125 - Rebuild for arpack38

Pull Request - State: closed - Opened by regro-cf-autotick-bot over 1 year ago - 11 comments
Labels: automerge

#125 - Rebuild for arpack38

Pull Request - State: closed - Opened by regro-cf-autotick-bot over 1 year ago - 11 comments
Labels: automerge

#124 - Rebuild for libboost 1.82

Pull Request - State: closed - Opened by regro-cf-autotick-bot over 1 year ago - 14 comments
Labels: bot-rerun

#124 - Rebuild for libboost 1.82

Pull Request - State: closed - Opened by regro-cf-autotick-bot over 1 year ago - 14 comments
Labels: bot-rerun

#123 - input_parser.py ValueError: invalid literal for int() with base 10: ''

Issue - State: closed - Opened by mainguyenanhvu over 1 year ago - 1 comment
Labels: question

#123 - input_parser.py ValueError: invalid literal for int() with base 10: ''

Issue - State: closed - Opened by mainguyenanhvu over 1 year ago - 1 comment
Labels: question

#122 - No Cython

Pull Request - State: closed - Opened by mattwthompson over 1 year ago - 8 comments

#122 - No Cython

Pull Request - State: closed - Opened by mattwthompson over 1 year ago - 8 comments

#121 - Cython 0

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

#121 - Cython 0

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

#120 - Cython 3

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

#120 - Cython 3

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

#119 - CUDA Builds

Issue - State: open - Opened by SimonBoothroyd over 1 year ago - 12 comments
Labels: question

#119 - CUDA Builds

Issue - State: open - Opened by SimonBoothroyd over 1 year ago - 12 comments
Labels: question

#118 - Release 23.3

Pull Request - State: closed - Opened by mattwthompson over 1 year ago - 38 comments

#118 - Release 23.3

Pull Request - State: closed - Opened by mattwthompson over 1 year ago - 38 comments

#117 - Procedure for creating updates to AmberTools23?

Issue - State: closed - Opened by dacase over 1 year ago - 14 comments
Labels: question

#117 - Procedure for creating updates to AmberTools23?

Issue - State: closed - Opened by dacase over 1 year ago - 14 comments
Labels: question

#116 - 23.3 osx-arm64 build

Pull Request - State: closed - Opened by mikemhenry over 1 year ago - 16 comments
Labels: automerge

#116 - 23.3 osx-arm64 build

Pull Request - State: closed - Opened by mikemhenry over 1 year ago - 16 comments
Labels: automerge

#115 - Add joblib as a run requirement

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

#115 - Add joblib as a run requirement

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

#114 - Missing joblib requirement?

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

#113 - Rebuild for python311

Pull Request - State: closed - Opened by regro-cf-autotick-bot over 1 year ago - 12 comments

#113 - Rebuild for python311

Pull Request - State: closed - Opened by regro-cf-autotick-bot over 1 year ago - 12 comments

#112 - Update 23 final

Pull Request - State: closed - Opened by jaimergp almost 2 years ago - 11 comments
Labels: automerge

#111 - Rebuild for python311

Pull Request - State: closed - Opened by regro-cf-autotick-bot almost 2 years ago - 5 comments
Labels: bot-rerun

#111 - Rebuild for python311

Pull Request - State: closed - Opened by regro-cf-autotick-bot almost 2 years ago - 5 comments
Labels: bot-rerun

#110 - Rebuild for python311

Pull Request - State: closed - Opened by regro-cf-autotick-bot almost 2 years ago - 4 comments
Labels: bot-rerun

#110 - Rebuild for python311

Pull Request - State: closed - Opened by regro-cf-autotick-bot almost 2 years ago - 4 comments
Labels: bot-rerun

#109 - Add Jason Swails as a code maintainer for AmberTools

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

#109 - Add Jason Swails as a code maintainer for AmberTools

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

#108 - Build AmberTools 22.5

Pull Request - State: closed - Opened by swails almost 2 years ago - 10 comments

#108 - Build AmberTools 22.5

Pull Request - State: closed - Opened by swails almost 2 years ago - 10 comments

#107 - Rebuild for libnetcdf492

Pull Request - State: closed - Opened by regro-cf-autotick-bot almost 2 years ago - 1 comment

#107 - Rebuild for libnetcdf492

Pull Request - State: closed - Opened by regro-cf-autotick-bot almost 2 years ago - 1 comment

#106 - Add maintainers

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

#106 - Add maintainers

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

#105 - Fix/relax parmed pins

Pull Request - State: closed - Opened by mikemhenry almost 2 years ago - 8 comments

#105 - Fix/relax parmed pins

Pull Request - State: closed - Opened by mikemhenry almost 2 years ago - 8 comments

#104 - Relax pymbar pins

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

#104 - Relax pymbar pins

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

#103 - Rebuild for libnetcdf492

Pull Request - State: closed - Opened by regro-cf-autotick-bot almost 2 years ago - 2 comments
Labels: bot-rerun

#103 - Rebuild for libnetcdf492

Pull Request - State: closed - Opened by regro-cf-autotick-bot almost 2 years ago - 2 comments
Labels: bot-rerun

#102 - Update to 23.0

Pull Request - State: closed - Opened by jaimergp almost 2 years ago - 40 comments
Labels: automerge

#102 - Update to 23.0

Pull Request - State: closed - Opened by jaimergp almost 2 years ago - 40 comments
Labels: automerge