bin folder updated, and conda environment files added

croningp · Dec 1, 2023 · c1818cd · c1818cd
1 parent 192bd98
commit c1818cd
Showing 17 changed files with 810 additions and 43 deletions.
diff --git a/bin/benchmarking/generate_smiles_from_ed.py b/bin/benchmarking/generate_smiles_from_ed.py
@@ -10,7 +10,7 @@
 # where that 5.0 after std_dev is the standard dev of the random latent vector and
 # that 1000 after Nsmiles is the number of smiles to generate
 #
-# Author: Juanma juanma.parrilla@gcu.ac.uk
+# Author: Juanma juanma@chem.gla.ac.uk
 #
 ##########################################################################################
 

diff --git a/bin/benchmarking/generate_smiles_from_edesp.py b/bin/benchmarking/generate_smiles_from_edesp.py
@@ -10,7 +10,7 @@
 # where that 5.0 after std_dev is the standard dev of the random latent vector and
 # that 1000 after Nsmiles is the number of smiles to generate
 #
-# Author: Juanma juanma.parrilla@gcu.ac.uk
+# Author: Juanma juanma@chem.gla.ac.uk
 #
 ##########################################################################################
 

diff --git a/bin/optimisers/cage_hg.py b/bin/optimisers/cage_hg.py
@@ -5,7 +5,7 @@
 # Because the cage is big, this code will alternate cycles of maximising size and 
 # minimising overlapping. Hopefully this way we get a big molecule.
 #
-# Author: Juanma juanma.parrilla@gcu.ac.uk
+# Author: Juanma juanma@chem.gla.ac.uk
 #
 ##########################################################################################
 

diff --git a/bin/optimisers/cage_hg_esp.py b/bin/optimisers/cage_hg_esp.py
@@ -7,7 +7,7 @@
 # This code is an extension of the one called "cage_hg.py" but also calculating for
 # electron density
 #
-# Author: Juanma juanma.parrilla@gcu.ac.uk
+# Author: Juanma juanma@chem.gla.ac.uk
 #
 ##########################################################################################
 
@@ -83,26 +83,26 @@
 
         for j in tqdm.tqdm(range(int(10000/factor))):
             # try to minimise overlapping ESP
-            f, grads, output, esps = grad_esp_overlapping(noise_t, vae, ed_to_esp, host_esp)
+            f, grads, eds, esps = grad_esp_overlapping(noise_t, vae, ed_to_esp, host_esp)
             print(np.mean(f.numpy()))
             noise_t -= lr * grads[0].numpy() * (1-ed_factor)
             # noise_t = np.clip(noise_t, a_min=-5.0, a_max=5.0)
 
             if j % 1000 == 0:
                 with open(RUN_FOLDER+'cage_esp_optimizedESPED'+slr+'.p', 'wb') as file:
-                    pickle.dump(output, file)
+                    pickle.dump(eds, file)
                 with open(RUN_FOLDER+'cage_esp_optimizedESP'+slr+'.p', 'wb') as file:
                     pickle.dump(esps, file)
 
             # try to minimise overlapping ED
-            f, grads, output = grad_ed_overlapping(noise_t, vae, host_ed)
+            f, grads, eds = grad_ed_overlapping(noise_t, vae, host_ed)
             print(np.mean(f.numpy()))
             noise_t -= lr * grads[0].numpy() * ed_factor
             # noise_t = np.clip(noise_t, a_min=-5.0, a_max=5.0)
 
             if j % 1000 == 0:
                 with open(RUN_FOLDER+'cage_esp_optimizedEDED'+slr+'.p', 'wb') as file:
-                    pickle.dump(output, file)
+                    pickle.dump(eds, file)
 
     with open(RUN_FOLDER+'cage_esp_optimized_final.p', 'wb') as file:
         pickle.dump(output, file)

diff --git a/bin/optimisers/cage_hg_esp_lee.py b/bin/optimisers/cage_hg_esp_lee.py
@@ -4,7 +4,7 @@
 # Basically, instead of doing two steps each iteration, one for ED and one for ESP,
 # we will make a function that combines them into a single step.
 #
-# Author: Juanma juanma.parrilla@gcu.ac.uk
+# Author: Juanma juanma@chem.gla.ac.uk
 #
 ##########################################################################################
 

diff --git a/bin/optimisers/cage_hg_split_esp.py b/bin/optimisers/cage_hg_split_esp.py
@@ -6,7 +6,7 @@
 # the guest with both of them, and then merge them together using a factor. This way
 # you can give a bigger focus to positive or negative charges.
 #
-# Author: Juanma juanma.parrilla@gcu.ac.uk
+# Author: Juanma juanma@chem.gla.ac.uk
 #
 ##########################################################################################
 

diff --git a/bin/optimisers/host_guest_overlapping.py b/bin/optimisers/host_guest_overlapping.py
@@ -7,7 +7,7 @@
 # This code is used with the CB6 host. With the cage host, search the files with cage
 # as aprt of the name.
 #
-# Author: juanma.parrilla@gcu.ac.uk
+# Author: juanma@chem.gla.ac.uk
 #
 ##########################################################################################
 

diff --git a/bin/optimisers/maximise_hg_esp.py b/bin/optimisers/maximise_hg_esp.py
@@ -6,7 +6,7 @@
 # the molecules with different signs nearby.
 # In the comments and code, ED means electron density, ESP means electrostatic potential
 #
-# Author: juanma.parrilla@gcu.ac.uk
+# Author: juanma@chem.gla.ac.uk
 #
 ##########################################################################################
 
@@ -72,19 +72,19 @@
 
             for j in tqdm.tqdm(range(int(5000/factor))):
                 # try to minimise overlapping ESP
-                f, grads, output, esps = grad_esp_overlapping(noise_t, vae, ed_to_esp, host_esp)
+                f, grads, eds, esps = grad_esp_overlapping(noise_t, vae, ed_to_esp, host_esp)
                 print(np.mean(f.numpy()))
                 noise_t -= lr * grads[0].numpy() * (1-ed_factor)
                 noise_t = np.clip(noise_t, a_min=-5.0, a_max=5.0)
 
                 if j % 1000 == 0:
                     with open(RUN_FOLDER+'cb6_esp_optimisedESPED'+slr+'.p', 'wb') as file:
-                        pickle.dump(output, file)
+                        pickle.dump(eds, file)
                     with open(RUN_FOLDER+'cb6_esp_optimisedESPESP'+slr+'.p', 'wb') as file:
                         pickle.dump(esps, file)
 
                 # try to minimise overlapping ED
-                f, grads, output = grad_ed_overlapping(noise_t, vae, host_ed)
+                f, grads, eds = grad_ed_overlapping(noise_t, vae, host_ed)
                 print(np.mean(f.numpy()))
                 noise_t -= lr * grads[0].numpy() * ed_factor
                 noise_t = np.clip(noise_t, a_min=-5.0, a_max=5.0)

diff --git a/bin/optimisers/maximise_hg_polar.py b/bin/optimisers/maximise_hg_polar.py
@@ -5,7 +5,7 @@
 # "host_guest_overlapping.py" and "maximise_polar.py". This script is like those two
 # together.
 #
-# Author: juanma.parrilla@gcu.ac.uk
+# Author: juanma@chem.gla.ac.uk
 #
 ##########################################################################################
 

diff --git a/bin/optimisers/maximise_polar.py b/bin/optimisers/maximise_polar.py
@@ -5,7 +5,7 @@
 # hosts and guests via gradient descent. Main difference is that he was using the GAN to
 # generate the guests, while I will use the trained VAE.
 #
-# Author: juanma.parrilla@gcu.ac.uk
+# Author: juanma@chem.gla.ac.uk
 #
 ##########################################################################################
 

diff --git a/bin/optimisers/maximise_size.py b/bin/optimisers/maximise_size.py
@@ -5,7 +5,7 @@
 # hosts and guests via gradient descent. Main difference is that he was using the GAN to
 # generate the guests, while I will use the trained VAE.
 #
-# Author: juanma.parrilla@gcu.ac.uk
+# Author: juanma@chem.gla.ac.uk
 #
 ##########################################################################################
 

diff --git a/bin/train/train_ed2esp.py b/bin/train/train_ed2esp.py
@@ -3,7 +3,7 @@
 # This script is a sort of main file for ED2ESP (FCN) model. This script will aim to 
 # show to train it, and also to save and load the model.
 #
-# Author: Juan Manuel Parrilla Gutierrez (juanma.parrilla@gcu.ac.uk)
+# Author: Juan Manuel Parrilla Gutierrez (juanma@chem.gla.ac.uk)
 #
 ##########################################################################################
 

diff --git a/bin/train/train_vae.py b/bin/train/train_vae.py
@@ -4,7 +4,7 @@
 # variants. This script will aim to show to train it, and also to save and load the model.
 # This file is modified to train in Dragonsoop
 #
-# Author: Juan Manuel Parrilla Gutierrez (juanma.parrilla@gcu.ac.uk)
+# Author: Juan Manuel Parrilla Gutierrez (juanma@chem.gla.ac.uk)
 #
 ##########################################################################################
 

diff --git a/environment.yml b/environment.yml
diff --git a/environmentTF10.yml b/environmentTF10.yml
@@ -0,0 +1,304 @@
+name: edtf10
+channels:
+  - conda-forge
+  - defaults
+dependencies:
+  - _libgcc_mutex=0.1=conda_forge
+  - _openmp_mutex=4.5=2_gnu
+  - aiohttp=3.8.5=py39hd1e30aa_0
+  - aiosignal=1.3.1=pyhd8ed1ab_0
+  - alsa-lib=1.2.8=h166bdaf_0
+  - aom=3.5.0=h27087fc_0
+  - apptools=5.1.0=pyh44b312d_0
+  - argh=0.29.3=pyhd8ed1ab_0
+  - asttokens=2.2.1=pyhd8ed1ab_0
+  - async-timeout=4.0.3=pyhd8ed1ab_0
+  - attr=2.5.1=h166bdaf_1
+  - attrs=23.1.0=pyh71513ae_1
+  - backcall=0.2.0=pyh9f0ad1d_0
+  - backports=1.0=pyhd8ed1ab_3
+  - backports.functools_lru_cache=1.6.5=pyhd8ed1ab_0
+  - blosc=1.21.5=h0f2a231_0
+  - boost=1.78.0=py39h7c9e3ff_4
+  - boost-cpp=1.78.0=h6582d0a_3
+  - brotli=1.1.0=hd590300_0
+  - brotli-bin=1.1.0=hd590300_0
+  - brotli-python=1.1.0=py39h3d6467e_0
+  - bzip2=1.0.8=h7f98852_4
+  - c-ares=1.19.1=hd590300_0
+  - ca-certificates=2023.7.22=hbcca054_0
+  - cairo=1.16.0=hbbf8b49_1016
+  - certifi=2023.7.22=pyhd8ed1ab_0
+  - charset-normalizer=3.2.0=pyhd8ed1ab_0
+  - colorama=0.4.6=pyhd8ed1ab_0
+  - configobj=5.0.8=pyhd8ed1ab_0
+  - contourpy=1.1.0=py39h7633fee_0
+  - cudatoolkit=11.2.2=hc23eb0c_12
+  - cudnn=8.1.0.77=h90431f1_0
+  - cycler=0.11.0=pyhd8ed1ab_0
+  - dav1d=1.2.1=hd590300_0
+  - dbus=1.13.6=h5008d03_3
+  - decorator=5.1.1=pyhd8ed1ab_0
+  - double-conversion=3.3.0=h59595ed_0
+  - eigen=3.4.0=h00ab1b0_0
+  - envisage=6.0.1=pyhd8ed1ab_0
+  - exceptiongroup=1.1.3=pyhd8ed1ab_0
+  - executing=1.2.0=pyhd8ed1ab_0
+  - expat=2.5.0=hcb278e6_1
+  - ffmpeg=6.0.0=gpl_h14e97fc_104
+  - font-ttf-dejavu-sans-mono=2.37=hab24e00_0
+  - font-ttf-inconsolata=3.000=h77eed37_0
+  - font-ttf-source-code-pro=2.038=h77eed37_0
+  - font-ttf-ubuntu=0.83=hab24e00_0
+  - fontconfig=2.14.2=h14ed4e7_0
+  - fonts-conda-ecosystem=1=0
+  - fonts-conda-forge=1=0
+  - fonttools=4.42.1=py39hd1e30aa_0
+  - freetype=2.12.1=hca18f0e_1
+  - freetype-py=2.3.0=pyhd8ed1ab_0
+  - fribidi=1.0.10=h36c2ea0_0
+  - frozenlist=1.4.0=py39hd1e30aa_0
+  - gettext=0.21.1=h27087fc_0
+  - gl2ps=1.4.2=h0708190_0
+  - glew=2.1.0=h9c3ff4c_2
+  - glib=2.76.4=hfc55251_0
+  - glib-tools=2.76.4=hfc55251_0
+  - gmp=6.2.1=h58526e2_0
+  - gnutls=3.7.8=hf3e180e_0
+  - graphite2=1.3.13=h58526e2_1001
+  - greenlet=2.0.2=py39h3d6467e_1
+  - gst-plugins-base=1.22.3=h938bd60_1
+  - gstreamer=1.22.3=h977cf35_1
+  - harfbuzz=7.3.0=hdb3a94d_0
+  - hdf4=4.2.15=h501b40f_6
+  - hdf5=1.14.2=nompi_h4f84152_100
+  - icu=72.1=hcb278e6_0
+  - idna=3.4=pyhd8ed1ab_0
+  - importlib-metadata=6.8.0=pyha770c72_0
+  - importlib-resources=6.0.1=pyhd8ed1ab_0
+  - importlib_metadata=6.8.0=hd8ed1ab_0
+  - importlib_resources=6.0.1=pyhd8ed1ab_0
+  - ipython=8.15.0=pyh0d859eb_0
+  - jedi=0.19.0=pyhd8ed1ab_0
+  - jsoncpp=1.9.5=h4bd325d_1
+  - keyutils=1.6.1=h166bdaf_0
+  - kiwisolver=1.4.5=py39h7633fee_0
+  - krb5=1.20.1=h81ceb04_0
+  - lame=3.100=h166bdaf_1003
+  - lcms2=2.15=haa2dc70_1
+  - ld_impl_linux-64=2.40=h41732ed_0
+  - lerc=4.0.0=h27087fc_0
+  - libaec=1.0.6=hcb278e6_1
+  - libass=0.17.1=hc9aadba_0
+  - libblas=3.9.0=18_linux64_openblas
+  - libbrotlicommon=1.1.0=hd590300_0
+  - libbrotlidec=1.1.0=hd590300_0
+  - libbrotlienc=1.1.0=hd590300_0
+  - libcap=2.69=h0f662aa_0
+  - libcblas=3.9.0=18_linux64_openblas
+  - libclang13=16.0.6=default_h4d60ac6_1
+  - libcups=2.3.3=h36d4200_3
+  - libcurl=8.2.1=h251f7ec_0
+  - libdeflate=1.18=h0b41bf4_0
+  - libdrm=2.4.114=h166bdaf_0
+  - libedit=3.1.20191231=he28a2e2_2
+  - libev=4.33=h516909a_1
+  - libevent=2.1.12=hf998b51_1
+  - libexpat=2.5.0=hcb278e6_1
+  - libffi=3.4.2=h7f98852_5
+  - libflac=1.4.3=h59595ed_0
+  - libgcc-ng=13.1.0=he5830b7_0
+  - libgcrypt=1.10.1=h166bdaf_0
+  - libgfortran-ng=13.1.0=h69a702a_0
+  - libgfortran5=13.1.0=h15d22d2_0
+  - libglib=2.76.4=hebfc3b9_0
+  - libglu=9.0.0=hac7e632_1002
+  - libgomp=13.1.0=he5830b7_0
+  - libgpg-error=1.47=h71f35ed_0
+  - libhwloc=2.9.2=default_h554bfaf_1009
+  - libiconv=1.17=h166bdaf_0
+  - libidn2=2.3.4=h166bdaf_0
+  - libjpeg-turbo=2.1.5.1=h0b41bf4_0
+  - liblapack=3.9.0=18_linux64_openblas
+  - libllvm16=16.0.6=h5cf9203_2
+  - libnetcdf=4.9.2=nompi_h80fb2b6_112
+  - libnghttp2=1.52.0=h61bc06f_0
+  - libnsl=2.0.0=h7f98852_0
+  - libogg=1.3.4=h7f98852_1
+  - libopenblas=0.3.24=pthreads_h413a1c8_0
+  - libopus=1.3.1=h7f98852_1
+  - libpciaccess=0.17=h166bdaf_0
+  - libpng=1.6.39=h753d276_0
+  - libpq=15.3=hbcd7760_1
+  - libsndfile=1.2.2=hbc2eb40_0
+  - libsqlite=3.43.0=h2797004_0
+  - libssh2=1.11.0=h0841786_0
+  - libstdcxx-ng=13.1.0=hfd8a6a1_0
+  - libsystemd0=254=h3516f8a_0
+  - libtasn1=4.19.0=h166bdaf_0
+  - libtheora=1.1.1=h7f98852_1005
+  - libtiff=4.5.1=h8b53f26_1
+  - libunistring=0.9.10=h7f98852_0
+  - libuuid=2.38.1=h0b41bf4_0
+  - libva=2.19.0=hd590300_0
+  - libvorbis=1.3.7=h9c3ff4c_0
+  - libvpx=1.13.0=hcb278e6_0
+  - libwebp-base=1.3.1=hd590300_0
+  - libxcb=1.15=h0b41bf4_0
+  - libxkbcommon=1.5.0=h5d7e998_3
+  - libxml2=2.11.5=h0d562d8_0
+  - libzip=1.10.1=h2629f0a_2
+  - libzlib=1.2.13=hd590300_5
+  - loguru=0.7.1=py39hf3d152e_0
+  - lz4-c=1.9.4=hcb278e6_0
+  - matplotlib=3.7.1=py39h06a4308_1
+  - matplotlib-base=3.7.1=py39he190548_0
+  - matplotlib-inline=0.1.6=pyhd8ed1ab_0
+  - mayavi=4.8.1=py39h4fa191d_6
+  - mpg123=1.31.3=hcb278e6_0
+  - multidict=6.0.4=py39h72bdee0_0
+  - munkres=1.1.4=pyh9f0ad1d_0
+  - mysql-common=8.0.33=hf1915f5_3
+  - mysql-libs=8.0.33=hca2cd23_3
+  - ncurses=6.4=hcb278e6_0
+  - nettle=3.8.1=hc379101_1
+  - nlohmann_json=3.11.2=h27087fc_0
+  - nspr=4.35=h27087fc_0
+  - nss=3.92=h1d7d5a4_0
+  - numpy=1.25.2=py39h6183b62_0
+  - openh264=2.3.1=hcb278e6_2
+  - openjpeg=2.5.0=hfec8fc6_2
+  - openssl=3.1.2=hd590300_0
+  - p11-kit=0.24.1=hc5aa10d_0
+  - packaging=23.1=pyhd8ed1ab_0
+  - pandas=2.1.0=py39hddac248_0
+  - parso=0.8.3=pyhd8ed1ab_0
+  - pcre2=10.40=hc3806b6_0
+  - pexpect=4.8.0=pyh1a96a4e_2
+  - pickleshare=0.7.5=py_1003
+  - pillow=10.0.0=py39haaeba84_0
+  - pip=23.2.1=pyhd8ed1ab_0
+  - pixman=0.40.0=h36c2ea0_0
+  - platformdirs=3.10.0=pyhd8ed1ab_0
+  - ply=3.11=py_1
+  - pooch=1.7.0=pyha770c72_3
+  - proj=9.3.0=ha643af7_0
+  - prompt-toolkit=3.0.39=pyha770c72_0
+  - prompt_toolkit=3.0.39=hd8ed1ab_0
+  - pthread-stubs=0.4=h36c2ea0_1001
+  - ptyprocess=0.7.0=pyhd3deb0d_0
+  - pugixml=1.13=h59595ed_1
+  - pulseaudio-client=16.1=hb77b528_5
+  - pure_eval=0.2.2=pyhd8ed1ab_0
+  - pycairo=1.24.0=py39hc92de75_0
+  - pyface=8.0.0=pyhd8ed1ab_0
+  - pygments=2.16.1=pyhd8ed1ab_0
+  - pyparsing=3.1.1=pyhd8ed1ab_0
+  - pyqt=5.15.9=py39h52134e7_4
+  - pyqt5-sip=12.12.2=py39h3d6467e_4
+  - pysocks=1.7.1=pyha2e5f31_6
+  - python=3.9.18=h0755675_0_cpython
+  - python-dateutil=2.8.2=pyhd8ed1ab_0
+  - python-tzdata=2023.3=pyhd8ed1ab_0
+  - python_abi=3.9=3_cp39
+  - pytz=2023.3.post1=pyhd8ed1ab_0
+  - qt-main=5.15.8=h01ceb2d_12
+  - rdkit=2023.03.3=py39h55a5abb_0
+  - readline=8.2=h8228510_1
+  - reportlab=4.0.4=py39hd1e30aa_0
+  - requests=2.31.0=pyhd8ed1ab_0
+  - rlpycairo=0.2.0=pyhd8ed1ab_0
+  - scipy=1.11.2=py39h6183b62_0
+  - selfies=2.1.1=pyhd8ed1ab_0
+  - setuptools=68.1.2=pyhd8ed1ab_0
+  - sip=6.7.11=py39h3d6467e_0
+  - six=1.16.0=pyh6c4a22f_0
+  - snappy=1.1.10=h9fff704_0
+  - sqlalchemy=2.0.20=py39hd1e30aa_0
+  - sqlite=3.43.0=h2c6b66d_0
+  - stack_data=0.6.2=pyhd8ed1ab_0
+  - svt-av1=1.7.0=h59595ed_0
+  - tbb=2021.10.0=h00ab1b0_0
+  - tbb-devel=2021.10.0=h00ab1b0_0
+  - tk=8.6.12=h27826a3_0
+  - toml=0.10.2=pyhd8ed1ab_0
+  - tomli=2.0.1=pyhd8ed1ab_0
+  - tornado=6.3.3=py39hd1e30aa_0
+  - tqdm=4.66.1=pyhd8ed1ab_0
+  - traitlets=5.9.0=pyhd8ed1ab_0
+  - traits=6.1.1=py39h3811e60_1
+  - traitsui=7.0.0=pyh9f0ad1d_1
+  - typing-extensions=4.7.1=hd8ed1ab_0
+  - typing_extensions=4.7.1=pyha770c72_0
+  - tzdata=2023c=h71feb2d_0
+  - unicodedata2=15.0.0=py39hb9d737c_0
+  - utfcpp=3.2.4=ha770c72_0
+  - vtk=9.2.6=qt_py39h1234567_213
+  - vtk-base=9.2.6=qt_py39h1234567_213
+  - vtk-io-ffmpeg=9.2.6=qt_py39h1234567_213
+  - wcwidth=0.2.6=pyhd8ed1ab_0
+  - wheel=0.41.2=pyhd8ed1ab_0
+  - wslink=1.11.3=pyhd8ed1ab_0
+  - x264=1!164.3095=h166bdaf_2
+  - x265=3.5=h924138e_3
+  - xcb-util=0.4.0=hd590300_1
+  - xcb-util-image=0.4.0=h8ee46fc_1
+  - xcb-util-keysyms=0.4.0=h8ee46fc_1
+  - xcb-util-renderutil=0.3.9=hd590300_1
+  - xcb-util-wm=0.4.1=h8ee46fc_1
+  - xkeyboard-config=2.39=hd590300_0
+  - xorg-fixesproto=5.0=h7f98852_1002
+  - xorg-kbproto=1.0.7=h7f98852_1002
+  - xorg-libice=1.1.1=hd590300_0
+  - xorg-libsm=1.2.4=h7391055_0
+  - xorg-libx11=1.8.6=h8ee46fc_0
+  - xorg-libxau=1.0.11=hd590300_0
+  - xorg-libxdmcp=1.1.3=h7f98852_0
+  - xorg-libxext=1.3.4=h0b41bf4_2
+  - xorg-libxfixes=5.0.3=h7f98852_1004
+  - xorg-libxrender=0.9.11=hd590300_0
+  - xorg-libxt=1.3.0=hd590300_1
+  - xorg-renderproto=0.11.1=h7f98852_1002
+  - xorg-xextproto=7.3.0=h0b41bf4_1003
+  - xorg-xf86vidmodeproto=2.3.1=h7f98852_1002
+  - xorg-xproto=7.0.31=h7f98852_1007
+  - xtb=6.4.1=hf06ca72_2
+  - xz=5.2.6=h166bdaf_0
+  - yarl=1.9.2=py39hd1e30aa_0
+  - zipp=3.16.2=pyhd8ed1ab_0
+  - zlib=1.2.13=hd590300_5
+  - zstd=1.5.5=hfc55251_0
+  - pip:
+    - absl-py==1.4.0
+    - astunparse==1.6.3
+    - cachetools==5.3.1
+    - flatbuffers==23.5.26
+    - gast==0.4.0
+    - google-auth==2.22.0
+    - google-auth-oauthlib==0.4.6
+    - google-pasta==0.2.0
+    - grpcio==1.57.0
+    - h5py==3.9.0
+    - keras==2.10.0
+    - keras-preprocessing==1.1.2
+    - libclang==16.0.6
+    - markdown==3.4.4
+    - markupsafe==2.1.3
+    - oauthlib==3.2.2
+    - opt-einsum==3.3.0
+    - protobuf==3.19.6
+    - pyasn1==0.5.0
+    - pyasn1-modules==0.3.0
+    - requests-oauthlib==1.3.1
+    - rsa==4.9
+    - tensorboard==2.10.1
+    - tensorboard-data-server==0.6.1
+    - tensorboard-plugin-wit==1.8.1
+    - tensorflow==2.10.1
+    - tensorflow-estimator==2.10.0
+    - tensorflow-io-gcs-filesystem==0.33.0
+    - termcolor==2.3.0
+    - urllib3==1.26.16
+    - werkzeug==2.3.7
+    - wrapt==1.15.0
+prefix: /home/juanma/miniconda3/envs/edtf10
diff --git a/environmentTF13.yml b/environmentTF13.yml
@@ -0,0 +1,303 @@
+name: ed_tf13
+channels:
+  - conda-forge
+  - defaults
+dependencies:
+  - _libgcc_mutex=0.1=conda_forge
+  - _openmp_mutex=4.5=2_gnu
+  - aiohttp=3.8.5=py39hd1e30aa_0
+  - aiosignal=1.3.1=pyhd8ed1ab_0
+  - alsa-lib=1.2.8=h166bdaf_0
+  - aom=3.5.0=h27087fc_0
+  - apptools=5.1.0=pyh44b312d_0
+  - argh=0.29.3=pyhd8ed1ab_0
+  - asttokens=2.2.1=pyhd8ed1ab_0
+  - async-timeout=4.0.3=pyhd8ed1ab_0
+  - attr=2.5.1=h166bdaf_1
+  - attrs=23.1.0=pyh71513ae_1
+  - backcall=0.2.0=pyh9f0ad1d_0
+  - backports=1.0=pyhd8ed1ab_3
+  - backports.functools_lru_cache=1.6.5=pyhd8ed1ab_0
+  - blosc=1.21.5=h0f2a231_0
+  - boost=1.78.0=py39h7c9e3ff_4
+  - boost-cpp=1.78.0=h6582d0a_3
+  - brotli=1.1.0=hd590300_0
+  - brotli-bin=1.1.0=hd590300_0
+  - brotli-python=1.1.0=py39h3d6467e_0
+  - bzip2=1.0.8=h7f98852_4
+  - c-ares=1.19.1=hd590300_0
+  - ca-certificates=2023.7.22=hbcca054_0
+  - cairo=1.16.0=hbbf8b49_1016
+  - certifi=2023.7.22=pyhd8ed1ab_0
+  - charset-normalizer=3.2.0=pyhd8ed1ab_0
+  - colorama=0.4.6=pyhd8ed1ab_0
+  - configobj=5.0.8=pyhd8ed1ab_0
+  - contourpy=1.1.0=py39h7633fee_0
+  - cudatoolkit=11.8.0=h4ba93d1_12
+  - cycler=0.11.0=pyhd8ed1ab_0
+  - cython=3.0.2=py39h3d6467e_0
+  - dav1d=1.2.1=hd590300_0
+  - dbus=1.13.6=h5008d03_3
+  - decorator=5.1.1=pyhd8ed1ab_0
+  - double-conversion=3.3.0=h59595ed_0
+  - eigen=3.4.0=h00ab1b0_0
+  - envisage=6.0.1=pyhd8ed1ab_0
+  - exceptiongroup=1.1.3=pyhd8ed1ab_0
+  - executing=1.2.0=pyhd8ed1ab_0
+  - expat=2.5.0=hcb278e6_1
+  - ffmpeg=6.0.0=gpl_h14e97fc_104
+  - font-ttf-dejavu-sans-mono=2.37=hab24e00_0
+  - font-ttf-inconsolata=3.000=h77eed37_0
+  - font-ttf-source-code-pro=2.038=h77eed37_0
+  - font-ttf-ubuntu=0.83=hab24e00_0
+  - fontconfig=2.14.2=h14ed4e7_0
+  - fonts-conda-ecosystem=1=0
+  - fonts-conda-forge=1=0
+  - fonttools=4.42.1=py39hd1e30aa_0
+  - freetype=2.12.1=hca18f0e_1
+  - freetype-py=2.3.0=pyhd8ed1ab_0
+  - fribidi=1.0.10=h36c2ea0_0
+  - frozenlist=1.4.0=py39hd1e30aa_0
+  - gettext=0.21.1=h27087fc_0
+  - gl2ps=1.4.2=h0708190_0
+  - glew=2.1.0=h9c3ff4c_2
+  - glib=2.76.4=hfc55251_0
+  - glib-tools=2.76.4=hfc55251_0
+  - gmp=6.2.1=h58526e2_0
+  - gnutls=3.7.8=hf3e180e_0
+  - graphite2=1.3.13=h58526e2_1001
+  - greenlet=2.0.2=py39h3d6467e_1
+  - gst-plugins-base=1.22.3=h938bd60_1
+  - gstreamer=1.22.3=h977cf35_1
+  - harfbuzz=7.3.0=hdb3a94d_0
+  - hdf4=4.2.15=h501b40f_6
+  - hdf5=1.14.1=nompi_h4f84152_100
+  - icu=72.1=hcb278e6_0
+  - idna=3.4=pyhd8ed1ab_0
+  - importlib-metadata=6.8.0=pyha770c72_0
+  - importlib-resources=6.0.1=pyhd8ed1ab_0
+  - importlib_metadata=6.8.0=hd8ed1ab_0
+  - importlib_resources=6.0.1=pyhd8ed1ab_0
+  - ipython=8.15.0=pyh0d859eb_0
+  - jedi=0.19.0=pyhd8ed1ab_0
+  - jsoncpp=1.9.5=h4bd325d_1
+  - keyutils=1.6.1=h166bdaf_0
+  - kiwisolver=1.4.5=py39h7633fee_0
+  - krb5=1.20.1=h81ceb04_0
+  - lame=3.100=h166bdaf_1003
+  - lcms2=2.15=haa2dc70_1
+  - ld_impl_linux-64=2.40=h41732ed_0
+  - lerc=4.0.0=h27087fc_0
+  - libaec=1.0.6=hcb278e6_1
+  - libass=0.17.1=hc9aadba_0
+  - libblas=3.9.0=18_linux64_openblas
+  - libbrotlicommon=1.1.0=hd590300_0
+  - libbrotlidec=1.1.0=hd590300_0
+  - libbrotlienc=1.1.0=hd590300_0
+  - libcap=2.69=h0f662aa_0
+  - libcblas=3.9.0=18_linux64_openblas
+  - libclang13=16.0.6=default_h4d60ac6_1
+  - libcups=2.3.3=h36d4200_3
+  - libcurl=8.1.2=h409715c_0
+  - libdeflate=1.18=h0b41bf4_0
+  - libdrm=2.4.114=h166bdaf_0
+  - libedit=3.1.20191231=he28a2e2_2
+  - libev=4.33=h516909a_1
+  - libevent=2.1.12=hf998b51_1
+  - libexpat=2.5.0=hcb278e6_1
+  - libffi=3.4.2=h7f98852_5
+  - libflac=1.4.3=h59595ed_0
+  - libgcc-ng=13.1.0=he5830b7_0
+  - libgcrypt=1.10.1=h166bdaf_0
+  - libgfortran-ng=13.1.0=h69a702a_0
+  - libgfortran5=13.1.0=h15d22d2_0
+  - libglib=2.76.4=hebfc3b9_0
+  - libglu=9.0.0=hac7e632_1002
+  - libgomp=13.1.0=he5830b7_0
+  - libgpg-error=1.47=h71f35ed_0
+  - libhwloc=2.9.2=default_h554bfaf_1009
+  - libiconv=1.17=h166bdaf_0
+  - libidn2=2.3.4=h166bdaf_0
+  - libjpeg-turbo=2.1.5.1=h0b41bf4_0
+  - liblapack=3.9.0=18_linux64_openblas
+  - libllvm16=16.0.6=h5cf9203_2
+  - libnetcdf=4.9.2=nompi_he09a3a9_107
+  - libnghttp2=1.52.0=h61bc06f_0
+  - libnsl=2.0.0=h7f98852_0
+  - libogg=1.3.4=h7f98852_1
+  - libopenblas=0.3.24=pthreads_h413a1c8_0
+  - libopus=1.3.1=h7f98852_1
+  - libpciaccess=0.17=h166bdaf_0
+  - libpng=1.6.39=h753d276_0
+  - libpq=15.3=hbcd7760_1
+  - libsndfile=1.2.2=hbc2eb40_0
+  - libsqlite=3.43.0=h2797004_0
+  - libssh2=1.11.0=h0841786_0
+  - libstdcxx-ng=13.1.0=hfd8a6a1_0
+  - libsystemd0=254=h3516f8a_0
+  - libtasn1=4.19.0=h166bdaf_0
+  - libtheora=1.1.1=h7f98852_1005
+  - libtiff=4.5.1=h8b53f26_1
+  - libunistring=0.9.10=h7f98852_0
+  - libuuid=2.38.1=h0b41bf4_0
+  - libva=2.19.0=hd590300_0
+  - libvorbis=1.3.7=h9c3ff4c_0
+  - libvpx=1.13.0=hcb278e6_0
+  - libwebp-base=1.3.1=hd590300_0
+  - libxcb=1.15=h0b41bf4_0
+  - libxkbcommon=1.5.0=h5d7e998_3
+  - libxml2=2.11.5=h0d562d8_0
+  - libzip=1.10.1=h2629f0a_2
+  - libzlib=1.2.13=hd590300_5
+  - loguru=0.7.1=py39hf3d152e_0
+  - lz4-c=1.9.4=hcb278e6_0
+  - matplotlib=3.7.2=py39hf3d152e_0
+  - matplotlib-base=3.7.2=py39h0126182_0
+  - matplotlib-inline=0.1.6=pyhd8ed1ab_0
+  - mayavi=4.8.1=py39h4fa191d_6
+  - mpg123=1.31.3=hcb278e6_0
+  - multidict=6.0.4=py39h72bdee0_0
+  - munkres=1.1.4=pyh9f0ad1d_0
+  - mysql-common=8.0.33=hf1915f5_2
+  - mysql-libs=8.0.33=hca2cd23_2
+  - ncurses=6.4=hcb278e6_0
+  - nettle=3.8.1=hc379101_1
+  - nlohmann_json=3.11.2=h27087fc_0
+  - nspr=4.35=h27087fc_0
+  - nss=3.92=h1d7d5a4_0
+  - openh264=2.3.1=hcb278e6_2
+  - openjpeg=2.5.0=hfec8fc6_2
+  - openssl=3.1.2=hd590300_0
+  - p11-kit=0.24.1=hc5aa10d_0
+  - packaging=23.1=pyhd8ed1ab_0
+  - pandas=2.1.0=py39hddac248_0
+  - parso=0.8.3=pyhd8ed1ab_0
+  - pcre2=10.40=hc3806b6_0
+  - pexpect=4.8.0=pyh1a96a4e_2
+  - pickleshare=0.7.5=py_1003
+  - pillow=10.0.0=py39haaeba84_0
+  - pip=23.2.1=pyhd8ed1ab_0
+  - pixman=0.40.0=h36c2ea0_0
+  - platformdirs=3.10.0=pyhd8ed1ab_0
+  - ply=3.11=py_1
+  - pooch=1.7.0=pyha770c72_3
+  - proj=9.2.1=ha643af7_0
+  - prompt-toolkit=3.0.39=pyha770c72_0
+  - prompt_toolkit=3.0.39=hd8ed1ab_0
+  - pthread-stubs=0.4=h36c2ea0_1001
+  - ptyprocess=0.7.0=pyhd3deb0d_0
+  - pugixml=1.13=h59595ed_1
+  - pulseaudio-client=16.1=hb77b528_5
+  - pure_eval=0.2.2=pyhd8ed1ab_0
+  - pycairo=1.24.0=py39hc92de75_0
+  - pyface=8.0.0=pyhd8ed1ab_0
+  - pygments=2.16.1=pyhd8ed1ab_0
+  - pyparsing=3.0.9=pyhd8ed1ab_0
+  - pyqt=5.15.9=py39h52134e7_4
+  - pyqt5-sip=12.12.2=py39h3d6467e_4
+  - pysocks=1.7.1=pyha2e5f31_6
+  - python=3.9.18=h0755675_0_cpython
+  - python-dateutil=2.8.2=pyhd8ed1ab_0
+  - python-tzdata=2023.3=pyhd8ed1ab_0
+  - python_abi=3.9=3_cp39
+  - pytz=2023.3.post1=pyhd8ed1ab_0
+  - qt-main=5.15.8=h01ceb2d_12
+  - rdkit=2023.03.3=py39h55a5abb_0
+  - readline=8.2=h8228510_1
+  - reportlab=4.0.4=py39hd1e30aa_0
+  - requests=2.31.0=pyhd8ed1ab_0
+  - rlpycairo=0.2.0=pyhd8ed1ab_0
+  - scipy=1.11.2=py39h6183b62_0
+  - selfies=2.1.1=pyhd8ed1ab_0
+  - setuptools=68.1.2=pyhd8ed1ab_0
+  - sip=6.7.11=py39h3d6467e_0
+  - six=1.16.0=pyh6c4a22f_0
+  - snappy=1.1.10=h9fff704_0
+  - sqlalchemy=2.0.20=py39hd1e30aa_0
+  - sqlite=3.43.0=h2c6b66d_0
+  - stack_data=0.6.2=pyhd8ed1ab_0
+  - svt-av1=1.7.0=h59595ed_0
+  - tbb=2021.10.0=h00ab1b0_0
+  - tbb-devel=2021.10.0=h00ab1b0_0
+  - tk=8.6.12=h27826a3_0
+  - toml=0.10.2=pyhd8ed1ab_0
+  - tomli=2.0.1=pyhd8ed1ab_0
+  - tornado=6.3.3=py39hd1e30aa_0
+  - tqdm=4.66.1=pyhd8ed1ab_0
+  - traitlets=5.9.0=pyhd8ed1ab_0
+  - traits=6.1.1=py39h3811e60_1
+  - traitsui=7.0.0=pyh9f0ad1d_1
+  - tzdata=2023c=h71feb2d_0
+  - unicodedata2=15.0.0=py39hb9d737c_0
+  - utfcpp=3.2.4=ha770c72_0
+  - vtk=9.2.6=qt_py39h1234567_210
+  - vtk-base=9.2.6=qt_py39h1234567_210
+  - vtk-io-ffmpeg=9.2.6=qt_py39h1234567_210
+  - wcwidth=0.2.6=pyhd8ed1ab_0
+  - wheel=0.41.2=pyhd8ed1ab_0
+  - wslink=1.11.3=pyhd8ed1ab_0
+  - x264=1!164.3095=h166bdaf_2
+  - x265=3.5=h924138e_3
+  - xcb-util=0.4.0=hd590300_1
+  - xcb-util-image=0.4.0=h8ee46fc_1
+  - xcb-util-keysyms=0.4.0=h8ee46fc_1
+  - xcb-util-renderutil=0.3.9=hd590300_1
+  - xcb-util-wm=0.4.1=h8ee46fc_1
+  - xkeyboard-config=2.39=hd590300_0
+  - xorg-fixesproto=5.0=h7f98852_1002
+  - xorg-kbproto=1.0.7=h7f98852_1002
+  - xorg-libice=1.1.1=hd590300_0
+  - xorg-libsm=1.2.4=h7391055_0
+  - xorg-libx11=1.8.6=h8ee46fc_0
+  - xorg-libxau=1.0.11=hd590300_0
+  - xorg-libxdmcp=1.1.3=h7f98852_0
+  - xorg-libxext=1.3.4=h0b41bf4_2
+  - xorg-libxfixes=5.0.3=h7f98852_1004
+  - xorg-libxrender=0.9.11=hd590300_0
+  - xorg-libxt=1.3.0=hd590300_1
+  - xorg-renderproto=0.11.1=h7f98852_1002
+  - xorg-xextproto=7.3.0=h0b41bf4_1003
+  - xorg-xf86vidmodeproto=2.3.1=h7f98852_1002
+  - xorg-xproto=7.0.31=h7f98852_1007
+  - xtb=6.4.1=hf06ca72_2
+  - xz=5.2.6=h166bdaf_0
+  - yarl=1.9.2=py39hd1e30aa_0
+  - zipp=3.16.2=pyhd8ed1ab_0
+  - zlib=1.2.13=hd590300_5
+  - zstd=1.5.5=hfc55251_0
+  - pip:
+      - absl-py==1.4.0
+      - astunparse==1.6.3
+      - cachetools==5.3.1
+      - flatbuffers==23.5.26
+      - gast==0.4.0
+      - google-auth==2.22.0
+      - google-auth-oauthlib==1.0.0
+      - google-pasta==0.2.0
+      - grpcio==1.57.0
+      - h5py==3.9.0
+      - keras==2.13.1
+      - libclang==16.0.6
+      - markdown==3.4.4
+      - markupsafe==2.1.3
+      - numpy==1.24.3
+      - nvidia-cublas-cu11==11.11.3.6
+      - nvidia-cudnn-cu11==8.6.0.163
+      - oauthlib==3.2.2
+      - opt-einsum==3.3.0
+      - protobuf==4.24.2
+      - pyasn1==0.5.0
+      - pyasn1-modules==0.3.0
+      - requests-oauthlib==1.3.1
+      - rsa==4.9
+      - tensorboard==2.13.0
+      - tensorboard-data-server==0.7.1
+      - tensorflow==2.13.0
+      - tensorflow-estimator==2.13.0
+      - tensorflow-io-gcs-filesystem==0.33.0
+      - termcolor==2.3.0
+      - typing-extensions==4.5.0
+      - urllib3==1.26.16
+      - werkzeug==2.3.7
+      - wrapt==1.15.0
+prefix: /home/juanma/.conda/envs/ed_tf13
diff --git a/environmentTF7.yml b/environmentTF7.yml
@@ -0,0 +1,183 @@
+name: electrondensity
+channels:
+  - conda-forge
+  - defaults
+dependencies:
+  - _libgcc_mutex=0.1=conda_forge
+  - _openmp_mutex=4.5=1_gnu
+  - alsa-lib=1.2.3=h516909a_0
+  - argh=0.26.2=pyh9f0ad1d_1002
+  - backcall=0.2.0=pyh9f0ad1d_0
+  - backports=1.0=py_2
+  - backports.functools_lru_cache=1.6.4=pyhd8ed1ab_0
+  - boost=1.74.0=py39h5472131_4
+  - boost-cpp=1.74.0=h312852a_4
+  - brotlipy=0.7.0=py39h3811e60_1003
+  - bzip2=1.0.8=h7f98852_4
+  - ca-certificates=2023.7.22=hbcca054_0
+  - cairo=1.16.0=h6cf1ce9_1008
+  - certifi=2023.7.22=pyhd8ed1ab_0
+  - cffi=1.15.0=py39h4bc2ebd_0
+  - chardet=4.0.0=py39hf3d152e_2
+  - charset-normalizer=2.0.0=pyhd8ed1ab_0
+  - colorama=0.4.4=pyh9f0ad1d_0
+  - cryptography=35.0.0=py39h95dcef6_2
+  - cycler=0.11.0=pyhd8ed1ab_0
+  - cython=0.29.24=py39he80948d_1
+  - dbus=1.13.6=h48d8840_2
+  - decorator=5.1.0=pyhd8ed1ab_0
+  - expat=2.4.1=h9c3ff4c_0
+  - fontconfig=2.13.1=hba837de_1005
+  - freetype=2.10.4=h0708190_1
+  - gettext=0.19.8.1=h73d1719_1008
+  - glib=2.70.0=h780b84a_1
+  - glib-tools=2.70.0=h780b84a_1
+  - greenlet=1.1.2=py39he80948d_1
+  - gst-plugins-base=1.18.5=hf529b03_1
+  - gstreamer=1.18.5=h9f60fe5_1
+  - icu=68.2=h9c3ff4c_0
+  - idna=3.1=pyhd3deb0d_0
+  - ipython=7.29.0=py39hef51801_1
+  - jbig=2.1=h7f98852_2003
+  - jedi=0.18.0=py39hf3d152e_3
+  - jpeg=9d=h36c2ea0_0
+  - kiwisolver=1.3.2=py39h1a9c180_1
+  - krb5=1.19.2=hcc1bbae_3
+  - lcms2=2.12=hddcbb42_0
+  - ld_impl_linux-64=2.36.1=hea4e1c9_2
+  - lerc=3.0=h9c3ff4c_0
+  - libblas=3.9.0=12_linux64_openblas
+  - libcblas=3.9.0=12_linux64_openblas
+  - libdeflate=1.8=h7f98852_0
+  - libedit=3.1.20191231=he28a2e2_2
+  - libevent=2.1.10=h9b69904_4
+  - libffi=3.4.2=h9c3ff4c_4
+  - libgcc-ng=11.2.0=h1d223b6_11
+  - libgfortran-ng=11.2.0=h69a702a_11
+  - libgfortran5=11.2.0=h5c6108e_11
+  - libglib=2.70.0=h174f98d_1
+  - libgomp=11.2.0=h1d223b6_11
+  - libiconv=1.16=h516909a_0
+  - liblapack=3.9.0=12_linux64_openblas
+  - libllvm11=11.1.0=hf817b99_2
+  - libogg=1.3.4=h7f98852_1
+  - libopenblas=0.3.18=pthreads_h8fe5266_0
+  - libopus=1.3.1=h7f98852_1
+  - libpng=1.6.37=h21135ba_2
+  - libpq=13.3=hd57d9b9_3
+  - libstdcxx-ng=11.2.0=he4da1e4_11
+  - libtiff=4.3.0=h6f004c6_2
+  - libuuid=2.32.1=h7f98852_1000
+  - libvorbis=1.3.7=h9c3ff4c_0
+  - libwebp-base=1.2.1=h7f98852_0
+  - libxcb=1.13=h7f98852_1003
+  - libxkbcommon=1.0.3=he3ba5ed_0
+  - libxml2=2.9.12=h72842e0_0
+  - libzlib=1.2.11=h36c2ea0_1013
+  - lz4-c=1.9.3=h9c3ff4c_1
+  - matplotlib=3.4.3=py39hf3d152e_1
+  - matplotlib-base=3.4.3=py39h2fa2bec_1
+  - matplotlib-inline=0.1.3=pyhd8ed1ab_0
+  - mysql-common=8.0.27=ha770c72_1
+  - mysql-libs=8.0.27=hfa10184_1
+  - ncurses=6.2=h58526e2_4
+  - nspr=4.32=h9c3ff4c_1
+  - nss=3.71=hb5efdd6_0
+  - olefile=0.46=pyh9f0ad1d_1
+  - openjpeg=2.4.0=hb52868f_1
+  - openssl=1.1.1l=h7f98852_0
+  - pandas=1.3.4=py39hde0f152_1
+  - parso=0.8.2=pyhd8ed1ab_0
+  - pcre=8.45=h9c3ff4c_0
+  - pexpect=4.8.0=pyh9f0ad1d_2
+  - pickleshare=0.7.5=py_1003
+  - pillow=8.3.2=py39ha612740_0
+  - pip=21.3.1=pyhd8ed1ab_0
+  - pixman=0.40.0=h36c2ea0_0
+  - prompt-toolkit=3.0.22=pyha770c72_0
+  - pthread-stubs=0.4=h36c2ea0_1001
+  - ptyprocess=0.7.0=pyhd3deb0d_0
+  - pycairo=1.20.1=py39hedcb9fc_1
+  - pycparser=2.21=pyhd8ed1ab_0
+  - pygments=2.10.0=pyhd8ed1ab_0
+  - pyopenssl=21.0.0=pyhd8ed1ab_0
+  - pyparsing=3.0.5=pyhd8ed1ab_0
+  - pyqt=5.12.3=py39hf3d152e_7
+  - pyqt-impl=5.12.3=py39h0fcd23e_7
+  - pyqt5-sip=4.19.18=py39he80948d_7
+  - pyqtchart=5.12=py39h0fcd23e_7
+  - pyqtwebengine=5.12.1=py39h0fcd23e_7
+  - pysocks=1.7.1=py39hf3d152e_4
+  - python=3.9.7=hb7a2778_3_cpython
+  - python-dateutil=2.8.2=pyhd8ed1ab_0
+  - python_abi=3.9=2_cp39
+  - pytz=2021.3=pyhd8ed1ab_0
+  - qt=5.12.9=hda022c4_4
+  - rdkit=2021.09.2=py39hccf6a74_0
+  - readline=8.1=h46c0cb4_0
+  - reportlab=3.5.68=py39he59360d_0
+  - requests=2.26.0=pyhd8ed1ab_0
+  - scipy=1.7.2=py39hee8e79c_0
+  - selfies=2.1.1=pyhd8ed1ab_0
+  - setuptools=58.5.3=py39hf3d152e_0
+  - sqlalchemy=1.4.26=py39h3811e60_1
+  - sqlite=3.36.0=h9cd32fc_2
+  - tk=8.6.11=h27826a3_1
+  - tornado=6.1=py39h3811e60_2
+  - tqdm=4.62.3=pyhd8ed1ab_0
+  - traitlets=5.1.1=pyhd8ed1ab_0
+  - tzdata=2021e=he74cb21_0
+  - urllib3=1.26.7=pyhd8ed1ab_0
+  - wcwidth=0.2.5=pyh9f0ad1d_2
+  - wheel=0.37.0=pyhd8ed1ab_1
+  - xorg-kbproto=1.0.7=h7f98852_1002
+  - xorg-libice=1.0.10=h7f98852_0
+  - xorg-libsm=1.2.3=hd9c2040_1000
+  - xorg-libx11=1.7.2=h7f98852_0
+  - xorg-libxau=1.0.9=h7f98852_0
+  - xorg-libxdmcp=1.1.3=h7f98852_0
+  - xorg-libxext=1.3.4=h7f98852_1
+  - xorg-libxrender=0.9.10=h7f98852_1003
+  - xorg-renderproto=0.11.1=h7f98852_1002
+  - xorg-xextproto=7.3.0=h7f98852_1002
+  - xorg-xproto=7.0.31=h7f98852_1007
+  - xtb=6.4.1=hf06ca72_1
+  - xz=5.2.5=h516909a_1
+  - zlib=1.2.11=h36c2ea0_1013
+  - zstd=1.5.0=ha95c52a_0
+  - pip:
+    - absl-py==0.15.0
+    - astunparse==1.6.3
+    - cachetools==4.2.4
+    - flatbuffers==1.12
+    - gast==0.4.0
+    - google-auth==2.3.3
+    - google-auth-oauthlib==0.4.6
+    - google-pasta==0.2.0
+    - grpcio==1.34.1
+    - h5py==3.1.0
+    - keras==2.7.0
+    - keras-nightly==2.5.0.dev2021032900
+    - keras-preprocessing==1.1.2
+    - libclang==12.0.0
+    - markdown==3.3.4
+    - numpy==1.19.5
+    - oauthlib==3.1.1
+    - opt-einsum==3.3.0
+    - protobuf==3.19.1
+    - pyasn1==0.4.8
+    - pyasn1-modules==0.2.8
+    - requests-oauthlib==1.3.0
+    - rsa==4.7.2
+    - six==1.15.0
+    - tensorboard==2.7.0
+    - tensorboard-data-server==0.6.1
+    - tensorboard-plugin-wit==1.8.0
+    - tensorflow==2.7.0
+    - tensorflow-estimator==2.7.0
+    - tensorflow-io-gcs-filesystem==0.21.0
+    - termcolor==1.1.0
+    - typing-extensions==3.7.4.3
+    - werkzeug==2.0.2
+    - wrapt==1.12.1
+prefix: /home/juanma/miniconda3/envs/electrondensity