Merged.

.gitlab-ci.yml

@@ -112,6 +112,14 @@ install_tests:
     - pip install `echo dist/nomad-lab-*.tar.gz`[parsing]
     - python -m nomad.cli parse tests/data/parsers/vasp/vasp.xml
 
+dev_setup_tests:
+  stage: test
+  image: python:3.7
+  script:
+    - pip install --upgrade pip
+    - ./setup.sh
+    - python -m nomad.cli parse tests/data/parsers/vasp/vasp.xml
+
 deploy:
   stage: deploy
   before_script:

.gitmodules

@@ -194,3 +194,6 @@
 [submodule "dependencies/encyclopedia-gui"]
 	path = dependencies/encyclopedia-gui
 	url = https://gitlab.mpcdf.mpg.de/nomad-lab/encyclopedia-gui.git
+[submodule "dependencies/nomad-dos-fingerprints"]
+	path = dependencies/nomad-dos-fingerprints
+	url = https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-dos-fingerprints.git

README.md

@@ -26,12 +26,12 @@ You can install the `nomad` Python package from source distribution with pip. Pl
 note, that this will only install part of NOMAD's dependencies that will only allow
 your to use NOMAD's client library, e.g. to access the NOMAD Archive.
 ```
-pip install nomad --extra-index-url https://repository.nomad-coe.eu/v0.8/dist
+pip install nomad-lab
 ```
 
 To **use the NOMAD parsers for example**, install the `parsing` extra:
 ```
-pip install nomad[parsing] --extra-index-url https://repository.nomad-coe.eu/v0.8/dist
+pip install nomad-lab[parsing]
 nomad parse --show-backend <your-file-to-parse>
 ```
 
@@ -48,6 +48,7 @@ Omitted versions are plain bugfix releases with only minor changes and fixes.
 
 ### v0.8.1
 - switched to support Python 3.7
+- client library as pypi package `nomad-lab`
 
 ### v0.8.0
 - new underlying datamodel that allows to maintain multiple domains

dependencies-git.sh

@@ -15,7 +15,9 @@ git config -f .gitmodules --get-regexp '^submodule\..*\.path$' |
             echo "$path is not clean"
             git stash
             git checkout nomad-fair-metainfo
-            git stash apply && git add -A && git commit -a -m "$1"
+            git stash apply
+            git add -A
+            git commit -a -m "$1"
             git push origin nomad-fair-metainfo
         fi
     done

nomad-dos-fingerprints @ bb633623

+Subproject commit bb633623789ee9850873ba0b16a32c66c8265558

amber @ 56e9412d

-Subproject commit 09b52a7494b9655c53bbe3dcab2719823e5f2e27
+Subproject commit 56e9412d0d322fd88240fe2af41716a0016831c7

asap @ 21f8b2d1

-Subproject commit dd555aad1ce925b5b56be7e55b6650f959ea5261
+Subproject commit 21f8b2d1746685e9dce966c456cab98f044dc8ec

charmm @ 7decbdcf

-Subproject commit dc2b8d5a08fb27e53057f27d9854b22ffee28f06
+Subproject commit 7decbdcf25ef48b019bde17c472f54d65a124c9a

dftbplus @ 0a3e0035

-Subproject commit c447c6b07d8528210975337571c98096caf26770
+Subproject commit 0a3e003535d12b987f5774fc631cb142b6d245c6

exciting @ 2849061c

-Subproject commit 4674d1ad944d181aab12695503154d839f40b5b0
+Subproject commit 2849061c5212de8e2845ec0c3ed96b7a7f4e67d9

fhi-aims @ ca7513c0

-Subproject commit 89e18d81a5a6fa658c1c0008f0078cb58dd2cbd2
+Subproject commit ca7513c0e23b20d738f65b081b482e74a8d0527d

fplo @ bb3f0f0d

-Subproject commit e4bd0a1bd72092de4f41c88ebf843265c162a84c
+Subproject commit bb3f0f0daf9714fa4fb861015eb7483fe6b4e750

gromacs @ f7f15620

-Subproject commit ae0068cd75c1b0f6bb818e8cbd5a6a72fe7722f4
+Subproject commit f7f156204c16b54e4df998a8a275bcf4a5aaf901

gromos @ 8d896ede

-Subproject commit 4a74602f7dd287da835cf6a64228b5ad53fd09be
+Subproject commit 8d896ede93e794d0fdb905e42281ef7c871bc05d

lammps @ 9963acbe

-Subproject commit 433f848030759d28bacb780d800877445490da70
+Subproject commit 9963acbe59ab9e8b5b97898aa8f70d9d3ca204c8

mopac @ 2486ca87

-Subproject commit aac03d990b7823776c51a1976b2d5a304e4a1cce
+Subproject commit 2486ca871f6d8f8a189e550c7769e16a5722d697

namd @ 97b653e3

-Subproject commit 3d225e6858fc449e12c5ca45d9597562011f6589
+Subproject commit 97b653e3fe695775f53a96249a0bb9ad694ef742

openkim @ ea31aede

-Subproject commit e38d2615a243c775a378e47a461c731babebf3e6
+Subproject commit ea31aedee7f89cddc3f0bf74dcd79cdbce600949

phonopy @ 99f57632

-Subproject commit d054d15c08b6da05d8afded4410474bdea999717
+Subproject commit 99f576323efc2aa8ede5b63b108d9fe6901a8795