From d89c903e5d7b75a7cd245d9fd7200b424c00dadc Mon Sep 17 00:00:00 2001
From: sebastiankloth <kloth@mailbox.org>
Date: Thu, 20 Apr 2023 13:35:10 +0200
Subject: [PATCH] Nojump matrix is now saved in data when trajectory dir is not
 writable

---
 mdevaluate/__init__.py |  2 +-
 mdevaluate/reader.py   | 41 ++++++++++++++++++++++-------------------
 setup.py               |  2 +-
 3 files changed, 24 insertions(+), 21 deletions(-)

diff --git a/mdevaluate/__init__.py b/mdevaluate/__init__.py
index ce9ffe9..4a92725 100644
--- a/mdevaluate/__init__.py
+++ b/mdevaluate/__init__.py
@@ -11,7 +11,7 @@ from . import autosave
 from . import reader
 from .logging import logger
 
-__version__ = '22.6'
+__version__ = '23.4'
 
 
 def open(directory='', topology='*.tpr', trajectory='*.xtc', cached=False,
diff --git a/mdevaluate/reader.py b/mdevaluate/reader.py
index 6416c3c..a38b1eb 100755
--- a/mdevaluate/reader.py
+++ b/mdevaluate/reader.py
@@ -106,44 +106,47 @@ def is_writeable(fname):
 
 def nojump_load_filename(reader):
     directory, fname = path.split(reader.filename)
-    fname = path.join(directory, '.{}.nojump.npz'.format(fname))
+    full_path = path.join(directory, '.{}.nojump.npz'.format(fname))
     if not is_writeable(directory):
-        fname_fallback = os.path.join(
-            os.path.join(os.environ['HOME'], '.mdevaluate/nojump'),
+        user_data_dir = os.path.join("/data/", 
+                                     os.environ['HOME'].split("/")[-1])
+        full_path_fallback = os.path.join(
+            os.path.join(user_data_dir, '.mdevaluate/nojump'),
             directory.lstrip('/'),
             '.{}.nojump.npz'.format(fname)
         )
-        if os.path.exists(fname_fallback):
-            return fname_fallback
+        if os.path.exists(full_path_fallback):
+            return full_path_fallback
     if os.path.exists(fname) or is_writeable(directory):
-        return fname
+        return full_path
     else:
-        fname = os.path.join(
-            os.path.join(os.environ['HOME'], '.mdevaluate/nojump'),
+        user_data_dir = os.path.join("/data/", 
+                                     os.environ['HOME'].split("/")[-1])
+        full_path_fallback = os.path.join(
+            os.path.join(user_data_dir, '.mdevaluate/nojump'),
             directory.lstrip('/'),
             '.{}.nojump.npz'.format(fname)
         )
-        logger.info('Saving nojump to {}, since original location is not writeable.'.format(fname))
-        os.makedirs(os.path.dirname(fname), exist_ok=True)
-        return fname
+        return full_path
     
 def nojump_save_filename(reader):
     directory, fname = path.split(reader.filename)
-    fname = path.join(directory, '.{}.nojump.npz'.format(fname))
+    full_path = path.join(directory, '.{}.nojump.npz'.format(fname))
     if is_writeable(directory):
-        return fname
+        return full_path
     else:
-        fname = os.path.join(
-            os.path.join(os.environ['HOME'], '.mdevaluate/nojump'),
+        user_data_dir = os.path.join("/data/", 
+                                     os.environ['HOME'].split("/")[-1])
+        full_path_fallback = os.path.join(
+            os.path.join(user_data_dir, '.mdevaluate/nojump'),
             directory.lstrip('/'),
             '.{}.nojump.npz'.format(fname)
         )
-        logger.info('Saving nojump to {}, since original location is not writeable.'.format(fname))
-        os.makedirs(os.path.dirname(fname), exist_ok=True)
-        return fname   
+        logger.info('Saving nojump to {}, since original location is not writeable.'.format(full_path_fallback))
+        os.makedirs(os.path.dirname(full_path_fallback), exist_ok=True)
+        return full_path_fallback  
     
 
-
 CSR_ATTRS = ('data', 'indices', 'indptr')
 NOJUMP_MAGIC = 2016
 
diff --git a/setup.py b/setup.py
index a6e6825..1d05919 100644
--- a/setup.py
+++ b/setup.py
@@ -22,6 +22,6 @@ setup(
             'index-xtc = mdevaluate.cli:run'
         ]
     },
-    version='22.11',
+    version='23.4',
     requires=['numpy', 'scipy'],
 )