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build MPI #133

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merged 38 commits into from
May 3, 2024
Merged

build MPI #133

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4c08a24
build MPI
njzjz Dec 12, 2023
759ace0
string is under build
njzjz Dec 12, 2023
2fef2ac
MNT: Re-rendered with conda-build 3.28.1, conda-smithy 3.30.1, and co…
Dec 12, 2023
f1bf6b5
fix nompi
njzjz Dec 12, 2023
199f23f
use external mpi4py
njzjz Dec 12, 2023
2e28c2c
Apply suggestions from code review
njzjz Dec 21, 2023
b9dc271
add a patch to avoid cleaning compiler flags set by conda-forge
njzjz Jan 3, 2024
b65b403
set CONDA_SUBDIR
njzjz Jan 5, 2024
f49e6f0
build for other Python versions
njzjz Jan 5, 2024
925eb3f
MNT: Re-rendered with conda-build 3.28.2, conda-smithy 3.30.2, and co…
Jan 5, 2024
011bfb1
MNT: Re-rendered with conda-build 24.3.0, conda-smithy 3.34.1, and co…
Apr 8, 2024
d3803c4
Dummy check sander and sander.MPI
mattwthompson May 1, 2024
f4bd006
Merge remote-tracking branch 'upstream/main' into mpi
mattwthompson May 1, 2024
2cc5319
remove git merge markers
njzjz May 1, 2024
22d0c5b
Merge remote-tracking branch 'origin/main' into mpi
njzjz May 1, 2024
b369452
MNT: Re-rendered with conda-build 24.3.0, conda-smithy 3.35.0, and co…
May 1, 2024
3ffeddd
Do not bring in external Packmol
mattwthompson May 2, 2024
463c75d
Skip sander.MPI check when nompi
mattwthompson May 2, 2024
085583c
remove old `sander.MPI --version`
njzjz May 2, 2024
a92cdd7
build MPI
mattwthompson May 2, 2024
be01dbb
string is under build
njzjz Dec 12, 2023
711428f
MNT: Re-rendered with conda-build 3.28.1, conda-smithy 3.30.1, and co…
mattwthompson May 2, 2024
86d45f6
fix nompi
njzjz Dec 12, 2023
72bb630
use external mpi4py
njzjz Dec 12, 2023
df439f7
Apply suggestions from code review
njzjz Dec 21, 2023
298d29a
add a patch to avoid cleaning compiler flags set by conda-forge
njzjz Jan 3, 2024
8bdf6ca
build for other Python versions
njzjz Jan 5, 2024
4f7d2fe
MNT: Re-rendered with conda-build 3.28.2, conda-smithy 3.30.2, and co…
mattwthompson May 2, 2024
f732bcb
MNT: Re-rendered with conda-build 24.3.0, conda-smithy 3.34.1, and co…
Apr 8, 2024
bbfb1e2
Dummy check sander and sander.MPI
mattwthompson May 1, 2024
67cf758
MNT: Re-rendered with conda-build 24.3.0, conda-smithy 3.35.0, and co…
May 1, 2024
b246efc
Skip sander.MPI check when nompi
mattwthompson May 2, 2024
18d73ef
Skip older Python versions
mattwthompson May 2, 2024
59a859c
MNT: Re-rendered with conda-build 24.3.0, conda-smithy 3.35.0, and co…
mattwthompson May 2, 2024
e1decaf
MNT: Re-rendered with conda-build 24.3.0, conda-smithy 3.35.0, and co…
mattwthompson May 2, 2024
0130504
MNT: Re-rendered with conda-build 24.3.0, conda-smithy 3.35.0, and co…
mattwthompson May 2, 2024
b8dfe33
export OMPI_MCA_plm_ssh_agent=false
njzjz May 2, 2024
018d9d0
skip openmpi tests
njzjz May 3, 2024
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83 changes: 68 additions & 15 deletions .azure-pipelines/azure-pipelines-linux.yml
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143 changes: 113 additions & 30 deletions .azure-pipelines/azure-pipelines-osx.yml
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6 changes: 6 additions & 0 deletions ...x_64_numpy1.22python3.10.____cpython.yaml → ...mpichnumpy1.22python3.10.____cpython.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -32,10 +32,16 @@ liblapack:
- 3.9 *netlib
libnetcdf:
- 4.9.2
mpi:
- mpich
mpich:
- '4'
netcdf_fortran:
- '4.6'
numpy:
- '1.22'
openmpi:
- '4'
openssl:
- '3'
perl:
Expand Down
6 changes: 6 additions & 0 deletions ...ux_64_numpy1.22python3.8.____cpython.yaml → ...impichnumpy1.22python3.8.____cpython.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -32,10 +32,16 @@ liblapack:
- 3.9 *netlib
libnetcdf:
- 4.9.2
mpi:
- mpich
mpich:
- '4'
netcdf_fortran:
- '4.6'
numpy:
- '1.22'
openmpi:
- '4'
openssl:
- '3'
perl:
Expand Down
6 changes: 6 additions & 0 deletions ...ux_64_numpy1.22python3.9.____cpython.yaml → ...impichnumpy1.22python3.9.____cpython.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -32,10 +32,16 @@ liblapack:
- 3.9 *netlib
libnetcdf:
- 4.9.2
mpi:
- mpich
mpich:
- '4'
netcdf_fortran:
- '4.6'
numpy:
- '1.22'
openmpi:
- '4'
openssl:
- '3'
perl:
Expand Down
6 changes: 6 additions & 0 deletions ...x_64_numpy1.23python3.11.____cpython.yaml → ...mpichnumpy1.23python3.11.____cpython.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -32,10 +32,16 @@ liblapack:
- 3.9 *netlib
libnetcdf:
- 4.9.2
mpi:
- mpich
mpich:
- '4'
netcdf_fortran:
- '4.6'
numpy:
- '1.23'
openmpi:
- '4'
openssl:
- '3'
perl:
Expand Down
6 changes: 6 additions & 0 deletions ...x_64_numpy1.26python3.12.____cpython.yaml → ...mpichnumpy1.26python3.12.____cpython.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -32,10 +32,16 @@ liblapack:
- 3.9 *netlib
libnetcdf:
- 4.9.2
mpi:
- mpich
mpich:
- '4'
netcdf_fortran:
- '4.6'
numpy:
- '1.26'
openmpi:
- '4'
openssl:
- '3'
perl:
Expand Down
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