From 16e28feb46740e3c53a990eba8348001d6a2cf95 Mon Sep 17 00:00:00 2001
From: j-wags <jwagnerjpl@gmail.com>
Date: Thu, 2 Jul 2020 18:30:39 -0700
Subject: [PATCH 1/2] added qcsubmit

---
 offline-builds/qcsubmit/README.md      | 17 +++++++
 offline-builds/qcsubmit/build.sh       |  2 +
 offline-builds/qcsubmit/build_local.sh |  1 +
 offline-builds/qcsubmit/meta.yaml      | 67 ++++++++++++++++++++++++++
 4 files changed, 87 insertions(+)
 create mode 100755 offline-builds/qcsubmit/README.md
 create mode 100755 offline-builds/qcsubmit/build.sh
 create mode 100644 offline-builds/qcsubmit/build_local.sh
 create mode 100755 offline-builds/qcsubmit/meta.yaml

diff --git a/offline-builds/qcsubmit/README.md b/offline-builds/qcsubmit/README.md
new file mode 100755
index 00000000..5b6938e4
--- /dev/null
+++ b/offline-builds/qcsubmit/README.md
@@ -0,0 +1,17 @@
+This is a recipe for building the current development package into a conda
+binary.
+
+The installation on travis-ci is done by building the conda package, installing
+it, running the tests, and then if successful pushing the package to binstar
+(and the docs to AWS S3). The binstar auth token is an encrypted environment
+variable generated using:
+
+binstar auth -n yank-travis -o omnia --max-age 22896000 -c --scopes api:write
+
+and then saved in the environment variable BINSTAR_TOKEN.
+
+You can set up travis to store an encrypted token via
+
+gem install travis travis encrypt BINSTAR_TOKEN=xx
+
+where xx is the token output by binstar. The final command should print a line (containing 'secure') for inclusion in your .travis.yml file.
diff --git a/offline-builds/qcsubmit/build.sh b/offline-builds/qcsubmit/build.sh
new file mode 100755
index 00000000..5cbfdc74
--- /dev/null
+++ b/offline-builds/qcsubmit/build.sh
@@ -0,0 +1,2 @@
+pip install .
+
diff --git a/offline-builds/qcsubmit/build_local.sh b/offline-builds/qcsubmit/build_local.sh
new file mode 100644
index 00000000..21add517
--- /dev/null
+++ b/offline-builds/qcsubmit/build_local.sh
@@ -0,0 +1 @@
+conda build --python=3.6 .
diff --git a/offline-builds/qcsubmit/meta.yaml b/offline-builds/qcsubmit/meta.yaml
new file mode 100755
index 00000000..a17258bf
--- /dev/null
+++ b/offline-builds/qcsubmit/meta.yaml
@@ -0,0 +1,67 @@
+package:
+  name: qcsubmit
+  version: 0.0.0
+
+source:
+  git_url: https://github.com/openforcefield/qcsubmit.git
+  git_tag:  ac29b70
+
+build:
+  noarch: python
+  preserve_egg_dir: True
+  number: 0 # Build number and string do not work together.
+  #string: py{{ py }}_a1 # Alpha version 1.
+  skip: True # [win or py27 or py35]
+
+
+extra:
+  #force_upload: True
+  upload: main # Upload to anaconda with the "main" label.
+
+requirements:
+  build:
+    - python
+    - pip
+
+    # Testing
+    - pytest
+    - pytest-cov
+    - openforcefield >=0.7.0
+    - openforcefields
+    - smirnoff99Frosst
+    - openmmforcefields
+    - qcengine >=0.15.0
+    - pyyaml
+    - codecov
+    - qcportal
+    - openeye-toolkits
+    - qcfractal
+    - torsiondrive
+    - fragmenter
+
+
+  run:
+    - python
+    - pip
+
+    # Testing
+    - pytest
+    - pytest-cov
+    - openforcefield >=0.7.0
+    - openforcefields
+    - smirnoff99Frosst
+    - openmmforcefields
+    - qcengine >=0.15.0
+    - pyyaml
+    - codecov
+    - qcportal
+    - openeye-toolkits
+    - qcfractal
+    - torsiondrive
+    - fragmenter
+
+about:
+  home: https://github.com/openforcefield/qcsubmit
+  license: MIT
+  license_file: LICENSE
+  description: Automated tools for submitting molecules to QCFractal

From 4311c4b144d5cbe0cc68545d1f8342d5e5aa2173 Mon Sep 17 00:00:00 2001
From: j-wags <jwagnerjpl@gmail.com>
Date: Fri, 10 Jul 2020 08:42:05 -0700
Subject: [PATCH 2/2] Move build script into meta.yaml. Try pip installing
 basis-set-exchange (didn't work)

---
 offline-builds/qcsubmit/build.sh  | 2 --
 offline-builds/qcsubmit/meta.yaml | 6 ++++--
 2 files changed, 4 insertions(+), 4 deletions(-)
 delete mode 100755 offline-builds/qcsubmit/build.sh

diff --git a/offline-builds/qcsubmit/build.sh b/offline-builds/qcsubmit/build.sh
deleted file mode 100755
index 5cbfdc74..00000000
--- a/offline-builds/qcsubmit/build.sh
+++ /dev/null
@@ -1,2 +0,0 @@
-pip install .
-
diff --git a/offline-builds/qcsubmit/meta.yaml b/offline-builds/qcsubmit/meta.yaml
index a17258bf..02a03325 100755
--- a/offline-builds/qcsubmit/meta.yaml
+++ b/offline-builds/qcsubmit/meta.yaml
@@ -9,10 +9,12 @@ source:
 build:
   noarch: python
   preserve_egg_dir: True
-  number: 0 # Build number and string do not work together.
+  number: 1 # Build number and string do not work together.
   #string: py{{ py }}_a1 # Alpha version 1.
   skip: True # [win or py27 or py35]
-
+  script: 
+    - ${PYTHON} -m pip install .
+    - pip install "basis-set-exchange"
 
 extra:
   #force_upload: True