From f056cf15620367515cae9657d0cd7fb35eb0c8ed Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Sat, 11 May 2019 17:27:02 +0200
Subject: [PATCH] Splitting python on a separate package
---
conda/py-plumed/build.sh | 9 +++++
conda/py-plumed/conda_build_config.yaml | 4 +++
conda/py-plumed/meta.yaml | 46 +++++++++++++++++++++++++
conda/recipe/build.sh | 5 ---
conda/recipe/meta.yaml | 24 -------------
conda/run-conda-build.sh | 1 +
conda/run-conda-upload.sh | 11 ++----
7 files changed, 62 insertions(+), 38 deletions(-)
create mode 100644 conda/py-plumed/build.sh
create mode 100644 conda/py-plumed/conda_build_config.yaml
create mode 100644 conda/py-plumed/meta.yaml
diff --git a/conda/py-plumed/build.sh b/conda/py-plumed/build.sh
new file mode 100644
index 000000000..c93d32285
--- /dev/null
+++ b/conda/py-plumed/build.sh
@@ -0,0 +1,9 @@
+#!/bin/bash
+
+env | sort
+
+cd python
+make pip
+export plumed_default_kernel=$PREFIX/lib/libplumedKernel$SHLIB_EXT
+$PYTHON -m pip install .
+
diff --git a/conda/py-plumed/conda_build_config.yaml b/conda/py-plumed/conda_build_config.yaml
new file mode 100644
index 000000000..5bb1e3339
--- /dev/null
+++ b/conda/py-plumed/conda_build_config.yaml
@@ -0,0 +1,4 @@
+python:
+ - 2.7
+ - 3.6
+ - 3.7
diff --git a/conda/py-plumed/meta.yaml b/conda/py-plumed/meta.yaml
new file mode 100644
index 000000000..1331a2be8
--- /dev/null
+++ b/conda/py-plumed/meta.yaml
@@ -0,0 +1,46 @@
+{% set name = "py-plumed" %}
+{% set version = environ['VERSION'] %}
+
+package:
+ name: {{ name|lower }}
+ version: {{ version }}
+
+source:
+ path: ../..
+
+build:
+ number: 0
+ skip: True # [win]
+ # Note: --no-deps is currently required due to https://github.com/conda/conda-build/issues/3254
+ # Once resolved, it should be removed.
+ # script: "{{ PYTHON }} -m pip install . --no-deps -vv"
+
+requirements:
+ host:
+ - python
+ - pip
+ - cython
+
+ run:
+# make sure to test with this version
+ - python
+
+test:
+ requires:
+ - plumed
+ # TODO. In principle these could be the official regtests.
+ commands:
+ - python -c "import plumed; p=plumed.Plumed(); print(p)"
+
+about:
+ home: http://www.plumed.org/
+ license: LGPL
+ license_file: COPYING.LESSER
+ summary: 'Python wrappers for plumed library'
+ description: >
+ PLUMED is an open source library for free energy calculations in
+ molecular systems which works together with some of the most
+ popular molecular dynamics engines.
+ doc_url: https://plumed.github.io/doc-v2.5/user-doc/html/index.html
+ dev_url: https://github.com/plumed/plumed2
+
diff --git a/conda/recipe/build.sh b/conda/recipe/build.sh
index eb8bc15cd..f3c6f1f0c 100644
--- a/conda/recipe/build.sh
+++ b/conda/recipe/build.sh
@@ -33,8 +33,3 @@ fi
make -j4
make install
-cd python
-make pip
-export plumed_default_kernel=$PREFIX/lib/libplumedKernel$SHLIB_EXT
-$PYTHON -m pip install .
-
diff --git a/conda/recipe/meta.yaml b/conda/recipe/meta.yaml
index ee96692cd..ae9c4085a 100644
--- a/conda/recipe/meta.yaml
+++ b/conda/recipe/meta.yaml
@@ -23,46 +23,22 @@ requirements:
build:
- {{ compiler('c') }}
- {{ compiler('cxx') }}
- - {{ compiler('fortran') }}
- - m2-bash # [win]
- - m2-curl # [win]
- - m2-findutils # [win]
- - m2-diffutils # [win]
- - m2-gawk # [win]
- - m2-grep # [win]
- - m2-make # [win]
- - m2-sed # [win]
- - m2-which # [win]
- - m2-tar # [win]
- - {{ compiler('m2w64_fortran') }} # [win]
- - {{ compiler('m2w64_c') }} # [win]
- - {{ compiler('m2w64_cxx') }} # [win]
# - ccache-toolchain
host:
- - python
- - pip
- - cython
- zlib
# cannot link gsl on MacOS
- gsl # [linux]
- - m2w64-binutils # [win]
- - m2w64-gcc # [win]
- - m2w64-tools-git # [win]
run:
- - python
- zlib
- gsl # [linux]
test:
# TODO. In principle these could be the official regtests.
- imports:
- - plumed
commands:
- plumed info --root
- plumed info --version
- plumed info --long-version
- - python -c "import plumed; p=plumed.Plumed(); print(p)"
about:
home: http://www.plumed.org/
diff --git a/conda/run-conda-build.sh b/conda/run-conda-build.sh
index 60680265e..05d1e199c 100644
--- a/conda/run-conda-build.sh
+++ b/conda/run-conda-build.sh
@@ -24,6 +24,7 @@ conda info -a
conda install conda-build conda-verify anaconda-client
conda-build recipe
+conda-build py-plumed
ls -l $CONDA_HOME/conda-bld/
ls -l $CONDA_HOME/conda-bld/$TRAVIS_OS_NAME-64
diff --git a/conda/run-conda-upload.sh b/conda/run-conda-upload.sh
index 1bdb51d9e..54a051684 100644
--- a/conda/run-conda-upload.sh
+++ b/conda/run-conda-upload.sh
@@ -3,15 +3,6 @@
# Anywhere but outside of the repository
export CONDA_HOME=/var/tmp/miniconda
-if [[ "$TRAVIS_OS_NAME" == "linux" ]]; then
- csys=Linux
-elif [[ "$TRAVIS_OS_NAME" == "osx" ]]; then
- csys=MacOSX
-else
- echo "Unsupported system $TRAVIS_OS_NAME"
- exit 1
-fi
-
export PATH="$CONDA_HOME/bin:$PATH"
# Disabled because it fails
@@ -19,6 +10,8 @@ if [[ -n "$CONDA_UPLOAD_TOKEN" ]]; then
USER=plumed # the conda channel
anaconda -t $CONDA_UPLOAD_TOKEN upload -u $USER -l testing \
$CONDA_HOME/conda-bld/$TRAVIS_OS_NAME-64/plumed*.tar.bz2 --force
+ anaconda -t $CONDA_UPLOAD_TOKEN upload -u $USER -l testing \
+ $CONDA_HOME/conda-bld/$TRAVIS_OS_NAME-64/py-plumed*.tar.bz2 --force
fi
--
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